| SpectraBase Spectrum ID |
KQlKB57dN8V |
| Name |
HexCer 27:3;2O/16:4 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
813.611868629 u |
| Formula |
C49H83NO8 |
| InChI |
InChI=1S/C49H83NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-28-30-32-34-36-38-43(52)42(41-57-49-48(56)47(55)46(54)44(40-51)58-49)50-45(53)39-37-35-33-31-29-26-16-14-12-10-8-6-4-2/h6,8,12,14,23-24,26,28-30,33,35-36,38,42-44,46-49,51-52,54-56H,3-5,7,9-11,13,15-22,25,27,31-32,34,37,39-41H2,1-2H3,(H,50,53)/b8-6-,14-12-,24-23+,29-26-,30-28+,35-33-,38-36+ |
| InChIKey |
XUDPVGMMURRQDR-BOEGSCPRNA-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 |
CCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CC\C=C/C\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 |
