| SpectraBase Compound ID | 8Klk3ZOuoc5 |
|---|---|
| InChI | InChI=1S/C75H127NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-35-37-38-40-42-44-46-48-50-52-54-56-58-60-62-64-69(78)68(67-83-75-74(82)73(81)72(80)70(66-77)84-75)76-71(79)65-63-61-59-57-55-53-51-49-47-45-43-41-39-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,39,41,45-48,51,53-54,56,62,64,68-70,72-75,77-78,80-82H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-38,40,42-44,49-50,52,55,57-61,63,65-67H2,1-2H3,(H,76,79)/b8-6-,14-12-,20-18-,26-24-,32-30-,41-39-,47-45-,48-46+,53-51-,56-54+,64-62+ |
| InChIKey | JYDRHXYYGDNENX-RSFBRYAVNA-N |
| Mol Weight | 1170.8 g/mol |
| Molecular Formula | C75H127NO8 |
| Exact Mass | 1169.95617 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5GEpQfKz4eQ |
|---|---|
| Name | HexCer 37:3;2O/32:8 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1169.956170045 u |
| Formula | C75H127NO8 |
| InChI | InChI=1S/C75H127NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-35-37-38-40-42-44-46-48-50-52-54-56-58-60-62-64-69(78)68(67-83-75-74(82)73(81)72(80)70(66-77)84-75)76-71(79)65-63-61-59-57-55-53-51-49-47-45-43-41-39-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,39,41,45-48,51,53-54,56,62,64,68-70,72-75,77-78,80-82H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-38,40,42-44,49-50,52,55,57-61,63,65-67H2,1-2H3,(H,76,79)/b8-6-,14-12-,20-18-,26-24-,32-30-,41-39-,47-45-,48-46+,53-51-,56-54+,64-62+ |
| InChIKey | JYDRHXYYGDNENX-RSFBRYAVNA-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-H]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCC\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 |