| SpectraBase Compound ID | 51VlqqnDW3g |
|---|---|
| InChI | InChI=1S/C33H66NO12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-20-24(35)22-27(37)34-25(26(36)21-18-6-4-2)23-45-47(43,44)46-33-31(41)29(39)28(38)30(40)32(33)42/h24-26,28-33,35-36,38-42H,3-23H2,1-2H3,(H,34,37)(H,43,44) |
| InChIKey | XSGSSUGJAGJLJY-UHFFFAOYNA-N |
| Mol Weight | 699.9 g/mol |
| Molecular Formula | C33H66NO12P |
| Exact Mass | 699.432264 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | yUgBYv1Gok |
|---|---|
| Name | PI-Cer 27:0;3O |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 699.432263555 u |
| Formula | C33H66NO12P |
| InChI | InChI=1S/C33H66NO12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-20-24(35)22-27(37)34-25(26(36)21-18-6-4-2)23-45-47(43,44)46-33-31(41)29(39)28(38)30(40)32(33)42/h24-26,28-33,35-36,38-42H,3-23H2,1-2H3,(H,34,37)(H,43,44) |
| InChIKey | XSGSSUGJAGJLJY-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |