| SpectraBase Spectrum ID |
Afu0KP6hmVc |
| Name |
HexCer 20:3;2O/40:5;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1081.852098897 u |
| Formula |
C66H115NO10 |
| InChI |
InChI=1S/C66H115NO10/c1-3-5-7-9-11-13-15-17-25-29-32-36-40-44-48-52-59(69)58(57-76-66-65(74)64(73)63(72)60(56-68)77-66)67-61(70)53-49-45-41-37-33-30-26-23-21-19-18-20-22-24-27-31-35-39-43-47-51-55-75-62(71)54-50-46-42-38-34-28-16-14-12-10-8-6-4-2/h8,10,14-17,31-32,35-36,43,47-48,52,58-60,63-66,68-69,72-74H,3-7,9,11-13,18-30,33-34,37-42,44-46,49-51,53-57H2,1-2H3,(H,67,70)/b10-8-,16-14-,17-15+,35-31-,36-32+,47-43-,52-48+ |
| InChIKey |
ZXEGFYJVEYEUQH-QHBAKNQHNA-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 |
CCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCC\C=C/C\C=C/CCOC(=O)CCCCCCC\C=C/C\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
