| SpectraBase Spectrum ID |
3uWgxp0Qq7j |
| Name |
HexCer 34:4;3O(FA 16:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
943.711248317 u |
| Formula |
C56H97NO10 |
| InChI |
InChI=1S/C56H97NO10/c1-3-5-7-9-11-13-14-20-24-28-32-36-40-44-52(61)65-45-41-37-33-29-25-22-19-17-15-16-18-21-23-27-31-35-39-43-51(60)57-48(49(59)42-38-34-30-26-12-10-8-6-4-2)47-66-56-55(64)54(63)53(62)50(46-58)67-56/h7,9,12-15,17,22,25-26,38,42,48-50,53-56,58-59,62-64H,3-6,8,10-11,16,18-21,23-24,27-37,39-41,43-47H2,1-2H3,(H,57,60)/b9-7-,14-13-,17-15-,25-22-,26-12+,42-38+ |
| InChIKey |
MOWJXQVRLHTJDP-JWIHQXDNNA-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+HCOO]- |
| SMILES |
CCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCOC(=O)CCCCCCC\C=C/C\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
