| SpectraBase Compound ID | HDaD9FQW4tX |
|---|---|
| InChI | InChI=1S/C35H71NO4/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-33(38)35(40)32(31-37)36-34(39)30-28-26-24-22-19-14-12-10-8-6-4-2/h32-33,35,37-38,40H,3-31H2,1-2H3,(H,36,39) |
| InChIKey | MTPOARPGDZVRCU-UHFFFAOYNA-N |
| Mol Weight | 570.0 g/mol |
| Molecular Formula | C35H71NO4 |
| Exact Mass | 569.53831 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6I5Xy1ejtDA |
|---|---|
| Name | Cer 21:0;3O/14:0 |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide non-hydroxyfatty acid-phytospingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 569.538309766 u |
| Formula | C35H71NO4 |
| InChI | InChI=1S/C35H71NO4/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-33(38)35(40)32(31-37)36-34(39)30-28-26-24-22-19-14-12-10-8-6-4-2/h32-33,35,37-38,40H,3-31H2,1-2H3,(H,36,39) |
| InChIKey | MTPOARPGDZVRCU-UHFFFAOYNA-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+HCOO]- |
| SMILES | CCCCCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |