| SpectraBase Spectrum ID |
LtpeTXKk8qf |
| Name |
HexCer 18:3;2O/36:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
987.810234085 u |
| Formula |
C60H109NO9 |
| InChI |
InChI=1S/C60H109NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-54(64)59(68)61-52(51-69-60-58(67)57(66)56(65)55(50-62)70-60)53(63)48-46-44-42-40-38-36-16-14-12-10-8-6-4-2/h12,14,20-21,23-24,38,40,46,48,52-58,60,62-67H,3-11,13,15-19,22,25-37,39,41-45,47,49-51H2,1-2H3,(H,61,68)/b14-12+,21-20-,24-23-,40-38+,48-46+ |
| InChIKey |
ZBXSJSZRFYDPCA-DEVMAQDDNA-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+CH3COO]- |
| SMILES |
CCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC(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 |
