| SpectraBase Spectrum ID |
KyCdLJqRyRr |
| Name |
HexCer 19:3;2O/51:3;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1226.039899670 u |
| Formula |
C76H139NO10 |
| InChI |
InChI=1S/C76H139NO10/c1-3-5-7-9-11-13-15-17-39-42-46-50-54-58-62-69(79)68(67-86-76-75(84)74(83)73(82)70(66-78)87-76)77-71(80)63-59-55-51-47-43-40-37-35-33-31-29-27-25-23-21-19-18-20-22-24-26-28-30-32-34-36-38-41-45-49-53-57-61-65-85-72(81)64-60-56-52-48-44-16-14-12-10-8-6-4-2/h13,15,22,24,28,30,42,46,58,62,68-70,73-76,78-79,82-84H,3-12,14,16-21,23,25-27,29,31-41,43-45,47-57,59-61,63-67H2,1-2H3,(H,77,80)/b15-13+,24-22-,30-28-,46-42+,62-58+ |
| InChIKey |
FNMYYGUKCHPAMD-REBQKKQBNA-N |
| Ion Polarity |
P |
| 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 |
CCCCCCCCCCCCCCC(=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\CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
