| SpectraBase Compound ID | 3TU8RJt4XC3 |
|---|---|
| InChI | InChI=1S/C47H79NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-43(51)48-40(39-55-47-46(54)45(53)44(52)42(38-49)56-47)41(50)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,26,28,34,36,40-42,44-47,49-50,52-54H,3-4,6,8-10,12,15,18,20,23-25,27,29-33,35,37-39H2,1-2H3,(H,48,51)/b7-5-,13-11-,16-14+,19-17-,22-21-,28-26+,36-34+ |
| InChIKey | HLJZPCUJZHNZJG-RCNNPCQANA-N |
| Mol Weight | 786.1 g/mol |
| Molecular Formula | C47H79NO8 |
| Exact Mass | 785.580568 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KK7JkLZLdru |
|---|---|
| Name | HexCer 19:3;2O/22:4 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 785.580568500 u |
| Formula | C47H79NO8 |
| InChI | InChI=1S/C47H79NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-43(51)48-40(39-55-47-46(54)45(53)44(52)42(38-49)56-47)41(50)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,26,28,34,36,40-42,44-47,49-50,52-54H,3-4,6,8-10,12,15,18,20,23-25,27,29-33,35,37-39H2,1-2H3,(H,48,51)/b7-5-,13-11-,16-14+,19-17-,22-21-,28-26+,36-34+ |
| InChIKey | HLJZPCUJZHNZJG-RCNNPCQANA-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 | CCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCC\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 |