| SpectraBase Spectrum ID |
A43uw7UwjO6 |
| Name |
Cer 29:3;2O/26:2;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide alpha-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
839.773060732 u |
| Formula |
C55H101NO4 |
| InChI |
InChI=1S/C55H101NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-31-33-35-37-39-41-43-45-47-49-53(58)52(51-57)56-55(60)54(59)50-48-46-44-42-40-38-36-34-32-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h24,26,31-34,39,41,47,49,52-54,57-59H,3-23,25,27-30,35-38,40,42-46,48,50-51H2,1-2H3,(H,56,60)/b26-24-,33-31+,34-32-,41-39+,49-47+ |
| InChIKey |
KAKUOUUVCYJMFR-IHSHEUTENA-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 |
CCCCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(CO)NC(=O)C(O)CCCCCCCC\C=C/C\C=C/CCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
