| SpectraBase Compound ID | 6IhIVrpQsjP |
|---|---|
| InChI | InChI=1S/C72H115NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-60-62-68(76)73-65(64-80-72-71(79)70(78)69(77)67(63-74)81-72)66(75)61-59-57-55-53-51-49-47-45-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-23,25-26,28-29,31-32,34-35,37-38,40-41,43-45,51,53,59,61,65-67,69-72,74-75,77-79H,3-4,6,8-10,12,14-16,18,21,24,27,30,33,36,39,42,46-50,52,54-58,60,62-64H2,1-2H3,(H,73,76)/b7-5-,13-11-,19-17-,23-22-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,44-43-,45-20+,53-51+,61-59+ |
| InChIKey | ZEWUBBNFNHQZBH-PNLCAGDGNA-N |
| Mol Weight | 1122.7 g/mol |
| Molecular Formula | C72H115NO8 |
| Exact Mass | 1121.86227 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1gErCkNJ7Pb |
|---|---|
| Name | HexCer 22:3;2O/44:11 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1121.862269659 u |
| Formula | C72H115NO8 |
| InChI | InChI=1S/C72H115NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-60-62-68(76)73-65(64-80-72-71(79)70(78)69(77)67(63-74)81-72)66(75)61-59-57-55-53-51-49-47-45-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-23,25-26,28-29,31-32,34-35,37-38,40-41,43-45,51,53,59,61,65-67,69-72,74-75,77-79H,3-4,6,8-10,12,14-16,18,21,24,27,30,33,36,39,42,46-50,52,54-58,60,62-64H2,1-2H3,(H,73,76)/b7-5-,13-11-,19-17-,23-22-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,44-43-,45-20+,53-51+,61-59+ |
| InChIKey | ZEWUBBNFNHQZBH-PNLCAGDGNA-N |
| Ion Polarity | P |
| 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 | CCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCC\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 |