| SpectraBase Compound ID | 4PgbRNFPE2D |
|---|---|
| InChI | InChI=1S/C33H65NO5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-31(37)33(39)34-29(28-35)32(38)30(36)26-24-22-20-10-8-6-4-2/h14-15,29-32,35-38H,3-13,16-28H2,1-2H3,(H,34,39)/b15-14- |
| InChIKey | XAENUVKEDQWOSH-PFONDFGANA-N |
| Mol Weight | 555.9 g/mol |
| Molecular Formula | C33H65NO5 |
| Exact Mass | 555.486274 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 45mOSksQXBe |
|---|---|
| Name | Cer 13:0;3O/20:1;(2OH) |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 555.486274192 u |
| Formula | C33H65NO5 |
| InChI | InChI=1S/C33H65NO5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-31(37)33(39)34-29(28-35)32(38)30(36)26-24-22-20-10-8-6-4-2/h14-15,29-32,35-38H,3-13,16-28H2,1-2H3,(H,34,39)/b15-14- |
| InChIKey | XAENUVKEDQWOSH-PFONDFGANA-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 | CCCCCCCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCC\C=C/CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |