| SpectraBase Compound ID | HOYUxKPQQG2 |
|---|---|
| InChI | InChI=1S/C35H72NO6P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-34(37)33(32-42-43(39,40)41)36-35(38)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h33-34,37H,3-32H2,1-2H3,(H,36,38)(H2,39,40,41)/t33-,34+/m0/s1 |
| InChIKey | BSTBXLGREAFSTM-SZAHLOSFSA-N |
| Mol Weight | 633.9 g/mol |
| Molecular Formula | C35H72NO6P |
| Exact Mass | 633.509726 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JrxJC62V7sl |
|---|---|
| Name | CerP 19:0;2O/16:0 |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide-1-phosphate |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 633.509726034 u |
| Formula | C35H72NO6P |
| InChI | InChI=1S/C35H72NO6P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-34(37)33(32-42-43(39,40)41)36-35(38)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h33-34,37H,3-32H2,1-2H3,(H,36,38)(H2,39,40,41)/t33-,34+/m0/s1 |
| InChIKey | BSTBXLGREAFSTM-SZAHLOSFSA-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 | CCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(O)(O)=O)NC(=O)CCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |