SpectraBase Compound ID | AowQcr3kqGg |
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InChI | InChI=1S/C39H63N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-39(43)41-37(36-47-48(44,45)46-35-34-40)38(42)32-30-28-26-24-14-12-10-8-6-4-2/h5-8,11,13-14,16-17,19-20,22-24,27,29-30,32,37-38,42H,3-4,9-10,12,15,18,21,25-26,28,31,33-36,40H2,1-2H3,(H,41,43)(H,44,45)/b7-5-,8-6+,13-11-,17-16-,20-19-,23-22-,24-14+,29-27-,32-30+ |
InChIKey | UJEQAZIFIBJRHD-ROOFROAXNA-N |
Mol Weight | 686.9 g/mol |
Molecular Formula | C39H63N2O6P |
Exact Mass | 686.442375 g/mol |
SpectraBase Spectrum ID | 4IlDm4SQUAf |
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Name | PE-Cer 15:3;2O/22:6 |
Classification | Sphingolipids [SP] |
Comments | Ceramide phosphoethanolamine |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 686.442374749 u |
Formula | C39H63N2O6P |
InChI | InChI=1S/C39H63N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-39(43)41-37(36-47-48(44,45)46-35-34-40)38(42)32-30-28-26-24-14-12-10-8-6-4-2/h5-8,11,13-14,16-17,19-20,22-24,27,29-30,32,37-38,42H,3-4,9-10,12,15,18,21,25-26,28,31,33-36,40H2,1-2H3,(H,41,43)(H,44,45)/b7-5-,8-6+,13-11-,17-16-,20-19-,23-22-,24-14+,29-27-,32-30+ |
InChIKey | UJEQAZIFIBJRHD-ROOFROAXNA-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 | CC\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 |