| SpectraBase Compound ID | AwxpjXmuh6U |
|---|---|
| InChI | InChI=1S/C75H121NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-59-61-63-65-71(79)76-68(67-83-75-74(82)73(81)72(80)70(66-77)84-75)69(78)64-62-60-58-56-54-52-50-48-46-44-42-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29-30,32-33,35-36,38-39,41,43,46-49,53-56,62,64,68-70,72-75,77-78,80-82H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,31,34,37,40,42,44-45,50-52,57-61,63,65-67H2,1-2H3,(H,76,79)/b7-5-,13-11-,19-17-,25-23-,30-29-,33-32-,36-35-,39-38-,43-41-,48-46+,49-47-,55-53-,56-54+,64-62+ |
| InChIKey | DAULILDHCDKSSN-BNVBQKCYNA-N |
| Mol Weight | 1164.8 g/mol |
| Molecular Formula | C75H121NO8 |
| Exact Mass | 1163.90922 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GerzjmBVUAW |
|---|---|
| Name | HexCer 29:3;2O/40:11 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1163.909219852 u |
| Formula | C75H121NO8 |
| InChI | InChI=1S/C75H121NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-59-61-63-65-71(79)76-68(67-83-75-74(82)73(81)72(80)70(66-77)84-75)69(78)64-62-60-58-56-54-52-50-48-46-44-42-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29-30,32-33,35-36,38-39,41,43,46-49,53-56,62,64,68-70,72-75,77-78,80-82H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,31,34,37,40,42,44-45,50-52,57-61,63,65-67H2,1-2H3,(H,76,79)/b7-5-,13-11-,19-17-,25-23-,30-29-,33-32-,36-35-,39-38-,43-41-,48-46+,49-47-,55-53-,56-54+,64-62+ |
| InChIKey | DAULILDHCDKSSN-BNVBQKCYNA-N |
| Ion Polarity | N |
| Literature Reference | Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI | https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion | [M+HCOO]- |
| SMILES | CCCCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |