| SpectraBase Spectrum ID |
1yRDA8BEwUP |
| Name |
Cer 16:0;2O/17:3;(3OH)(FA 16:5) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
763.611474707 u |
| Formula |
C49H81NO5 |
| InChI |
InChI=1S/C49H81NO5/c1-4-7-10-13-16-19-22-24-27-30-33-36-39-42-49(54)55-45(40-37-34-31-28-26-23-20-17-14-11-8-5-2)43-48(53)50-46(44-51)47(52)41-38-35-32-29-25-21-18-15-12-9-6-3/h7-8,10-11,13,16-17,19-20,22,24,26-28,30,33,45-47,51-52H,4-6,9,12,14-15,18,21,23,25,29,31-32,34-44H2,1-3H3,(H,50,53)/b10-7+,11-8+,16-13+,20-17+,22-19-,27-24-,28-26+,33-30+ |
| InChIKey |
DEEQPZYCOJZKKW-YBTWFEJKNA-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 |
CCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCC\C=C\C\C=C\C\C=C\CC)OC(=O)CCC\C=C\C=C/C=C\C=C\C=C\CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
