| SpectraBase Spectrum ID |
2BsounOpPxS |
| Name |
HexCer 16:3;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 |
875.648648060 u |
| Formula |
C51H89NO10 |
| InChI |
InChI=1S/C51H89NO10/c1-3-5-7-9-11-13-17-21-25-29-33-37-44(54)43(42-61-51-50(59)49(58)48(57)45(41-53)62-51)52-46(55)38-34-30-26-22-19-15-16-20-24-28-32-36-40-60-47(56)39-35-31-27-23-18-14-12-10-8-6-4-2/h7,9-10,12,16-17,20-21,33,37,43-45,48-51,53-54,57-59H,3-6,8,11,13-15,18-19,22-32,34-36,38-42H2,1-2H3,(H,52,55)/b9-7+,12-10-,20-16-,21-17+,37-33+ |
| InChIKey |
KVRXWJFDEJPLEE-PJOHGFALNA-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\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
