| SpectraBase Spectrum ID |
K78B4oBWh5P |
| Name |
HexCer 17:2;2O/12:0;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
643.465932668 u |
| Formula |
C35H65NO9 |
| InChI |
InChI=1S/C35H65NO9/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-28(38)27(26-44-35-33(42)32(41)31(40)30(25-37)45-35)36-34(43)29(39)24-22-20-17-12-10-8-6-4-2/h15-16,21,23,27-33,35,37-42H,3-14,17-20,22,24-26H2,1-2H3,(H,36,43)/b16-15+,23-21+ |
| InChIKey |
HCQHUJKEHKGJBT-PRKGTJFTNA-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 |
CCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
