| SpectraBase Spectrum ID |
3boFRDMlLCP |
| Name |
HexCer 18:3;2O/12:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
653.450282604 u |
| Formula |
C36H63NO9 |
| InChI |
InChI=1S/C36H63NO9/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-29(39)28(27-45-36-34(43)33(42)32(41)31(26-38)46-36)37-35(44)30(40)25-23-21-18-12-10-8-6-4-2/h11,13,16-18,21-22,24,28-34,36,38-43H,3-10,12,14-15,19-20,23,25-27H2,1-2H3,(H,37,44)/b13-11+,17-16+,21-18-,24-22+ |
| InChIKey |
ZIPDMGFYHAOGGW-DXASIHPNNA-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 |
CCCCCC\C=C/CCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
