| SpectraBase Spectrum ID |
6SqazbxCoWO |
| Name |
HexCer 21:3;2O/18:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
777.575483119 u |
| Formula |
C45H79NO9 |
| InChI |
InChI=1S/C45H79NO9/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-38(48)37(36-54-45-43(52)42(51)41(50)40(35-47)55-45)46-44(53)39(49)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,16-19,23,25,31,33,37-43,45,47-52H,3-11,13,15,20-22,24,26-30,32,34-36H2,1-2H3,(H,46,53)/b14-12-,18-16-,19-17+,25-23+,33-31+ |
| InChIKey |
AVLDTDYNOVCYEV-CDSQWLMWNA-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 |
CCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCC\C=C/C=C\CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
