| SpectraBase Spectrum ID |
8WdPpUyJOmd |
| Name |
HexCer 29:0;2O/18:4 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
875.721419079 u |
| Formula |
C53H97NO8 |
| InChI |
InChI=1S/C53H97NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-40-42-47(56)46(45-61-53-52(60)51(59)50(58)48(44-55)62-53)54-49(57)43-41-39-37-35-33-31-28-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,28,33,35,46-48,50-53,55-56,58-60H,3-5,7,9-11,13,15-17,19-27,29-32,34,36-45H2,1-2H3,(H,54,57)/b8-6-,14-12-,28-18-,35-33- |
| InChIKey |
YGXIFOHJJQZHKX-WEPVGQMRNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCC\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 |
