| SpectraBase Spectrum ID |
KzWb7Ah3IJi |
| Name |
Cer 19:0;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 |
805.658424900 u |
| Formula |
C52H87NO5 |
| InChI |
InChI=1S/C52H87NO5/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-50(55)49(47-54)53-51(56)46-48(43-40-37-34-31-28-24-21-18-15-12-9-6-3)58-52(57)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h8-9,11-12,14,17-18,20-21,23,26,28,30-31,33,36,48-50,54-55H,4-7,10,13,15-16,19,22,24-25,27,29,32,34-35,37-47H2,1-3H3,(H,53,56)/b11-8+,12-9+,17-14+,21-18+,23-20-,30-26-,31-28+,36-33+ |
| InChIKey |
ZKPCSWGCIZJUHS-JVUCSXAUNA-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 |
CCCCCCCCCCCCCCCCC(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 |
