| SpectraBase Compound ID | 18GKwaE2xwo |
|---|---|
| InChI | InChI=1S/C55H93NO10/c1-3-5-7-9-11-13-15-16-17-20-23-27-31-35-39-43-51(60)64-44-40-36-32-28-24-21-18-19-22-26-30-34-38-42-50(59)56-47(46-65-55-54(63)53(62)52(61)49(45-57)66-55)48(58)41-37-33-29-25-14-12-10-8-6-4-2/h6,8,11,13-14,16-17,19,22,25,30,34,37,41,47-49,52-55,57-58,61-63H,3-5,7,9-10,12,15,18,20-21,23-24,26-29,31-33,35-36,38-40,42-46H2,1-2H3,(H,56,59)/b8-6+,13-11-,17-16-,22-19-,25-14+,34-30-,41-37+ |
| InChIKey | AWKIMHYRRRJOHC-WPBUBGLHNA-N |
| Mol Weight | 928.3 g/mol |
| Molecular Formula | C55H93NO10 |
| Exact Mass | 927.679948 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BGACpFcNhls |
|---|---|
| Name | HexCer 31:5;3O(FA 18:2) |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 927.679948189 u |
| Formula | C55H93NO10 |
| InChI | InChI=1S/C55H93NO10/c1-3-5-7-9-11-13-15-16-17-20-23-27-31-35-39-43-51(60)64-44-40-36-32-28-24-21-18-19-22-26-30-34-38-42-50(59)56-47(46-65-55-54(63)53(62)52(61)49(45-57)66-55)48(58)41-37-33-29-25-14-12-10-8-6-4-2/h6,8,11,13-14,16-17,19,22,25,30,34,37,41,47-49,52-55,57-58,61-63H,3-5,7,9-10,12,15,18,20-21,23-24,26-29,31-33,35-36,38-40,42-46H2,1-2H3,(H,56,59)/b8-6+,13-11-,17-16-,22-19-,25-14+,34-30-,41-37+ |
| InChIKey | AWKIMHYRRRJOHC-WPBUBGLHNA-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 | CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCCCCCCCC\C=C/C\C=C/CCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |