| SpectraBase Compound ID | 5cyjgi6A5Vc |
|---|---|
| InChI | InChI=1S/C42H69N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(46)44-40(39-50-51(47,48)49-38-37-43)41(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,24-27,30,32-33,35,40-41,45H,3-4,6,8-10,15-16,19,22-23,28-29,31,34,36-39,43H2,1-2H3,(H,44,46)(H,47,48)/b7-5-,13-11-,14-12+,18-17-,21-20-,26-24-,27-25+,32-30-,35-33+ |
| InChIKey | WCUFBXLOFAZSNB-SACWFBFONA-N |
| Mol Weight | 729.0 g/mol |
| Molecular Formula | C42H69N2O6P |
| Exact Mass | 728.489325 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 | I5MuSchfzJ4 |
|---|---|
| Name | PE-Cer 18:3;2O/22:6 |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide phosphoethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 728.489324942 u |
| Formula | C42H69N2O6P |
| InChI | InChI=1S/C42H69N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(46)44-40(39-50-51(47,48)49-38-37-43)41(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,24-27,30,32-33,35,40-41,45H,3-4,6,8-10,15-16,19,22-23,28-29,31,34,36-39,43H2,1-2H3,(H,44,46)(H,47,48)/b7-5-,13-11-,14-12+,18-17-,21-20-,26-24-,27-25+,32-30-,35-33+ |
| InChIKey | WCUFBXLOFAZSNB-SACWFBFONA-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 | CCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COP(O)(=O)OCCN)NC(=O)CC\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 |