| SpectraBase Spectrum ID |
33wNK6I7zCC |
| Name |
HexCer 36:2;2O/18:3 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
971.815319466 u |
| Formula |
C60H109NO8 |
| InChI |
InChI=1S/C60H109NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-37-39-41-43-45-47-49-54(63)53(52-68-60-59(67)58(66)57(65)55(51-62)69-60)61-56(64)50-48-46-44-42-40-38-35-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,35,39,41,47,49,53-55,57-60,62-63,65-67H,3-5,7,9-11,13,15-17,19-34,36-38,40,42-46,48,50-52H2,1-2H3,(H,61,64)/b8-6-,14-12-,35-18-,41-39+,49-47+ |
| InChIKey |
NQIICVFPTNDEKJ-SYYPFDOKNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCC\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 |
