| SpectraBase Compound ID | 15U9bzpzng8 |
|---|---|
| InChI | InChI=1S/C48H85N2O6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-48(52)50-46(45-56-57(53,54)55-44-43-49)47(51)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24-25,28,30,34,36,46-47,51H,3-4,6,8-10,12,14-16,18,20,23,26-27,29,31-33,35,37-45,49H2,1-2H3,(H,50,52)(H,53,54)/b7-5-,13-11-,19-17-,22-21-,25-24-,30-28-,36-34- |
| InChIKey | IHFRCAHZJWIZMR-LDQMBIKLNA-N |
| Mol Weight | 817.2 g/mol |
| Molecular Formula | C48H85N2O6P |
| Exact Mass | 816.614525 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | CTQAVySjNL7 |
|---|---|
| Name | PE-Cer 20:0;2O/26:7 |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide phosphoethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 816.614525457 u |
| Formula | C48H85N2O6P |
| InChI | InChI=1S/C48H85N2O6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-48(52)50-46(45-56-57(53,54)55-44-43-49)47(51)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24-25,28,30,34,36,46-47,51H,3-4,6,8-10,12,14-16,18,20,23,26-27,29,31-33,35,37-45,49H2,1-2H3,(H,50,52)(H,53,54)/b7-5-,13-11-,19-17-,22-21-,25-24-,30-28-,36-34- |
| InChIKey | IHFRCAHZJWIZMR-LDQMBIKLNA-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 | CCCCCCCCCCCCCCCCCC(O)C(COP(O)(=O)OCCN)NC(=O)CCC\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 |