| SpectraBase Spectrum ID |
KI4jpjFLt9C |
| Name |
HexCer 21:3;2O/22:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
835.653733441 u |
| Formula |
C49H89NO9 |
| InChI |
InChI=1S/C49H89NO9/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-43(53)48(57)50-41(40-58-49-47(56)46(55)45(54)44(39-51)59-49)42(52)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h18,20-22,27,29,35,37,41-47,49,51-56H,3-17,19,23-26,28,30-34,36,38-40H2,1-2H3,(H,50,57)/b20-18+,22-21-,29-27+,37-35+ |
| InChIKey |
INEDARMWRFDNQD-JXEVHEFANA-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 |
CCCCCCCCCC\C=C/CCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
