| SpectraBase Spectrum ID |
BDEL4USW97G |
| Name |
Cer 31:3;2O/3:0 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
533.480794890 u |
| Formula |
C34H63NO3 |
| InChI |
InChI=1S/C34H63NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33(37)32(31-36)35-34(38)4-2/h21-22,25-26,29-30,32-33,36-37H,3-20,23-24,27-28,31H2,1-2H3,(H,35,38)/b22-21+,26-25+,30-29+ |
| InChIKey |
GSHMGCOKDDKGOG-YWCJIYNFNA-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-H]- |
| SMILES |
CCCCCCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(CO)NC(=O)CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
