| SpectraBase Compound ID | Asu3D0JDw79 |
|---|---|
| InChI | InChI=1S/C71H125NO10/c1-3-5-7-9-11-13-15-16-32-36-39-43-47-51-55-59-67(76)80-60-56-52-48-44-40-37-34-31-29-27-25-23-21-19-17-18-20-22-24-26-28-30-33-35-38-42-46-50-54-58-66(75)72-63(62-81-71-70(79)69(78)68(77)65(61-73)82-71)64(74)57-53-49-45-41-14-12-10-8-6-4-2/h6,8,11,13-14,16-17,19,23,25,32,41,53,57,63-65,68-71,73-74,77-79H,3-5,7,9-10,12,15,18,20-22,24,26-31,33-40,42-52,54-56,58-62H2,1-2H3,(H,72,75)/b8-6+,13-11-,19-17-,25-23-,32-16-,41-14+,57-53+ |
| InChIKey | UIUNMJWWJROVLH-ODIKGZLUNA-N |
| Mol Weight | 1152.8 g/mol |
| Molecular Formula | C71H125NO10 |
| Exact Mass | 1151.930349 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GIOi3wJW09c |
|---|---|
| Name | HexCer 47:5;3O(FA 18:2) |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1151.930349219 u |
| Formula | C71H125NO10 |
| InChI | InChI=1S/C71H125NO10/c1-3-5-7-9-11-13-15-16-32-36-39-43-47-51-55-59-67(76)80-60-56-52-48-44-40-37-34-31-29-27-25-23-21-19-17-18-20-22-24-26-28-30-33-35-38-42-46-50-54-58-66(75)72-63(62-81-71-70(79)69(78)68(77)65(61-73)82-71)64(74)57-53-49-45-41-14-12-10-8-6-4-2/h6,8,11,13-14,16-17,19,23,25,32,41,53,57,63-65,68-71,73-74,77-79H,3-5,7,9-10,12,15,18,20-22,24,26-31,33-40,42-52,54-56,58-62H2,1-2H3,(H,72,75)/b8-6+,13-11-,19-17-,25-23-,32-16-,41-14+,57-53+ |
| InChIKey | UIUNMJWWJROVLH-ODIKGZLUNA-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+CH3COO]- |
| SMILES | CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |