| SpectraBase Spectrum ID |
4vy6v11Biu2 |
| Name |
AHexCer (O-16:3)17:1;2O/18:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
959.742548446 u |
| Formula |
C57H101NO10 |
| InChI |
InChI=1S/C57H101NO10/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-50(61)56(65)58-48(49(60)43-40-37-34-31-28-24-21-18-15-12-9-6-3)47-66-57-55(54(64)53(63)51(46-59)67-57)68-52(62)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h8,11,14,17,19-20,22-23,40,43,48-51,53-55,57,59-61,63-64H,4-7,9-10,12-13,15-16,18,21,24-39,41-42,44-47H2,1-3H3,(H,58,65)/b11-8+,17-14+,22-19-,23-20-,43-40? |
| InChIKey |
MLVQMMDMNMISRG-MLUTXKMCNA-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 |
CCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCC\C=C/C=C/C=C/CC)NC(=O)C(O)CCCCCCCC\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
