| SpectraBase Spectrum ID |
KLATDssdLOE |
| Name |
Cer 18:1;2O/16:2;O(FA 21:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
853.752325287 u |
| Formula |
C55H99NO5 |
| InChI |
InChI=1S/C55H99NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-25-29-33-37-41-45-49-55(60)61-50-46-42-38-34-30-26-22-24-28-32-36-40-44-48-54(59)56-52(51-57)53(58)47-43-39-35-31-27-23-16-14-12-10-8-6-4-2/h13,15,18-19,24,28,36,40,43,47,52-53,57-58H,3-12,14,16-17,20-23,25-27,29-35,37-39,41-42,44-46,48-51H2,1-2H3,(H,56,59)/b15-13-,19-18-,28-24-,40-36-,47-43+ |
| InChIKey |
TUHPPGYFTKSESJ-LQWFMTRZNA-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 |
CCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CC\C=C/C\C=C/CCCCCCCCOC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
