| SpectraBase Compound ID | JwEPx15ipLw |
|---|---|
| InChI | InChI=1S/C53H83NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-53(57)54-51(50-55)52(56)48-46-44-42-40-38-36-34-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22-23,25-26,28-29,31-32,35,37-38,40-41,43,46,48,51-52,55-56H,3-4,6,8-10,12,14-16,21,24,27,30,33-34,36,39,42,44-45,47,49-50H2,1-2H3,(H,54,57)/b7-5-,13-11-,19-17-,20-18+,23-22-,26-25-,29-28-,32-31-,37-35-,40-38+,43-41-,48-46+ |
| InChIKey | CAQDCJNCEDCGJB-HQHRXQQANA-N |
| Mol Weight | 782.3 g/mol |
| Molecular Formula | C53H83NO3 |
| Exact Mass | 781.637296 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | BfCMXrXZVyX |
|---|---|
| Name | Cer 21:3;2O/32:9 |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 781.637295534 u |
| Formula | C53H83NO3 |
| InChI | InChI=1S/C53H83NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-53(57)54-51(50-55)52(56)48-46-44-42-40-38-36-34-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22-23,25-26,28-29,31-32,35,37-38,40-41,43,46,48,51-52,55-56H,3-4,6,8-10,12,14-16,21,24,27,30,33-34,36,39,42,44-45,47,49-50H2,1-2H3,(H,54,57)/b7-5-,13-11-,19-17-,20-18+,23-22-,26-25-,29-28-,32-31-,37-35-,40-38+,43-41-,48-46+ |
| InChIKey | CAQDCJNCEDCGJB-HQHRXQQANA-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 | CCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(CO)NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=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 |