| SpectraBase Spectrum ID |
CCilzGYvaXs |
| Name |
HexCer 13:2;2O/26:3 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
761.580568500 u |
| Formula |
C45H79NO8 |
| InChI |
InChI=1S/C45H79NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-41(49)46-38(39(48)34-32-30-28-12-10-8-6-4-2)37-53-45-44(52)43(51)42(50)40(36-47)54-45/h10,12,14-15,17-18,20-21,32,34,38-40,42-45,47-48,50-52H,3-9,11,13,16,19,22-31,33,35-37H2,1-2H3,(H,46,49)/b12-10+,15-14-,18-17-,21-20-,34-32+ |
| InChIKey |
DRHXPLLZJRXMTO-WHXJUBGWNA-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 |
CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
