| SpectraBase Spectrum ID |
HbQPVmmgwwe |
| Name |
HexCer 33:3;2O/17:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
915.752719208 u |
| Formula |
C56H101NO8 |
| InChI |
InChI=1S/C56H101NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-50(59)49(48-64-56-55(63)54(62)53(61)51(47-58)65-56)57-52(60)46-44-42-40-38-36-34-18-16-14-12-10-8-6-4-2/h10,12,16,18,30-31,35,37,43,45,49-51,53-56,58-59,61-63H,3-9,11,13-15,17,19-29,32-34,36,38-42,44,46-48H2,1-2H3,(H,57,60)/b12-10-,18-16-,31-30+,37-35+,45-43+ |
| InChIKey |
MJGQSADZRAMWFR-KKGOWMNPNA-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 |
CCCCCCCCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCC\C=C/C\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
