| SpectraBase Compound ID | CLPLczx6bT |
|---|---|
| InChI | InChI=1S/C48H79NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26-29,32,34-35,37,41-43,45-48,50-51,53-55H,3-4,6,8-10,12,14-16,18,20,23-25,30-31,33,36,38-40H2,1-2H3,(H,49,52)/b7-5-,13-11-,19-17-,22-21-,28-26-,29-27+,34-32-,37-35+ |
| InChIKey | RGSJJEXEHFZADA-FNWQMHKHNA-N |
| Mol Weight | 798.2 g/mol |
| Molecular Formula | C48H79NO8 |
| Exact Mass | 797.580568 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GSs9NyKMuC2 |
|---|---|
| Name | HexCer 20:2;2O/22:6 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 797.580568500 u |
| Formula | C48H79NO8 |
| InChI | InChI=1S/C48H79NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26-29,32,34-35,37,41-43,45-48,50-51,53-55H,3-4,6,8-10,12,14-16,18,20,23-25,30-31,33,36,38-40H2,1-2H3,(H,49,52)/b7-5-,13-11-,19-17-,22-21-,28-26-,29-27+,34-32-,37-35+ |
| InChIKey | RGSJJEXEHFZADA-FNWQMHKHNA-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+CH3COO]- |
| SMILES | CCCCCCCCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)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 |