| SpectraBase Spectrum ID |
2wCW8qAvzcw |
| Name |
Cer 30:1;3O/21:1;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
805.752325287 u |
| Formula |
C51H99NO5 |
| InChI |
InChI=1S/C51H99NO5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-30-32-34-36-38-40-42-44-48(54)50(56)47(46-53)52-51(57)49(55)45-43-41-39-37-35-33-31-28-20-18-16-14-12-10-8-6-4-2/h31,33,36,38,47-50,53-56H,3-30,32,34-35,37,39-46H2,1-2H3,(H,52,57)/b33-31-,38-36+ |
| InChIKey |
UTGYGPBSTHLYMP-UDNOFWMFNA-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 |
CCCCCCCCCCCCCCCCCCCCC\C=C\CCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCC\C=C/CCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
