| SpectraBase Spectrum ID |
57aUeAie2kJ |
| Name |
HexCer 41:4;3O(FA 19:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1083.867748961 u |
| Formula |
C66H117NO10 |
| InChI |
InChI=1S/C66H117NO10/c1-3-5-7-9-11-13-14-15-16-28-31-34-38-42-46-50-54-62(71)75-55-51-47-43-39-35-32-29-26-24-22-20-18-17-19-21-23-25-27-30-33-37-41-45-49-53-61(70)67-58(59(69)52-48-44-40-36-12-10-8-6-4-2)57-76-66-65(74)64(73)63(72)60(56-68)77-66/h4,6,12-14,16,19,21,28,36,48,52,58-60,63-66,68-69,72-74H,3,5,7-11,15,17-18,20,22-27,29-35,37-47,49-51,53-57H2,1-2H3,(H,67,70)/b6-4+,14-13-,21-19-,28-16-,36-12+,52-48+ |
| InChIKey |
XTXHVVPFGJBELP-IYVPUGGENA-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 |
CCCCCC\C=C/C\C=C/CCCCCCCC(=O)OCCCCCCCCCCCCCC\C=C/CCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\C |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
