| SpectraBase Spectrum ID |
KOlbbb23U86 |
| Name |
HexCer 50:5;3O(FA 22:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1250.039899670 u |
| Formula |
C78H139NO10 |
| InChI |
InChI=1S/C78H139NO10/c1-3-5-7-9-11-13-14-15-16-17-33-37-40-43-46-50-54-58-62-66-74(83)87-67-63-59-55-51-47-44-41-38-35-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-34-36-39-42-45-49-53-57-61-65-73(82)79-70(71(81)64-60-56-52-48-12-10-8-6-4-2)69-88-78-77(86)76(85)75(84)72(68-80)89-78/h4,6,11-13,15-16,22,24,28,30,48,60,64,70-72,75-78,80-81,84-86H,3,5,7-10,14,17-21,23,25-27,29,31-47,49-59,61-63,65-69H2,1-2H3,(H,79,82)/b6-4+,13-11-,16-15-,24-22-,30-28-,48-12+,64-60+ |
| InChIKey |
HPKDSXPNXOCYFZ-RPNOMOPENA-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+HCOO]- |
| SMILES |
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(=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 |
