| SpectraBase Spectrum ID |
CvOkKghqZ0J |
| Name |
HexCer 21:3;2O/4:0 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
569.392767727 u |
| Formula |
C31H55NO8 |
| InChI |
InChI=1S/C31H55NO8/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25(34)24(32-27(35)20-4-2)23-39-31-30(38)29(37)28(36)26(22-33)40-31/h11-12,15-16,19,21,24-26,28-31,33-34,36-38H,3-10,13-14,17-18,20,22-23H2,1-2H3,(H,32,35)/b12-11+,16-15+,21-19+ |
| InChIKey |
WXUOJVMCKAWQQZ-NIKKDLMGNA-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 |
CCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
