| SpectraBase Spectrum ID |
DGVPgUvdkfU |
| Name |
HexCer 14:3;2O/29:3;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
847.617347931 u |
| Formula |
C49H85NO10 |
| InChI |
InChI=1S/C49H85NO10/c1-3-5-7-9-11-13-16-21-25-29-33-37-45(54)58-38-34-30-26-22-18-15-14-17-20-24-28-32-36-44(53)50-41(42(52)35-31-27-23-19-12-10-8-6-4-2)40-59-49-48(57)47(56)46(55)43(39-51)60-49/h4,6,9,11-12,15,18-19,31,35,41-43,46-49,51-52,55-57H,3,5,7-8,10,13-14,16-17,20-30,32-34,36-40H2,1-2H3,(H,50,53)/b6-4+,11-9-,18-15-,19-12+,35-31+ |
| InChIKey |
PAGKLUULYKWRFX-XBLUWTLFNA-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 |
CCCC\C=C/CCCCCCCC(=O)OCCCCC\C=C/CCCCCCCC(=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 |
