| SpectraBase Compound ID | 1svCZoElaBt |
|---|---|
| InChI | InChI=1S/C58H95NO10/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-53(63)69-56-55(65)54(64)52(47-60)68-58(56)67-48-49(50(61)44-41-38-35-32-29-21-18-15-12-9-6-3)59-57(66)51(62)45-42-39-36-33-30-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,13-14,16-17,19-20,22-23,25,27,30,33,41,44,49-52,54-56,58,60-62,64-65H,4-6,9,12,15,18,21,24,26,28-29,31-32,34-40,42-43,45-48H2,1-3H3,(H,59,66)/b10-7+,11-8+,16-13+,17-14+,22-19+,23-20-,27-25-,33-30+,44-41? |
| InChIKey | RDBDBVFWAVCWBC-NRFMKWBWNA-N |
| Mol Weight | 966.4 g/mol |
| Molecular Formula | C58H95NO10 |
| Exact Mass | 965.695598 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | CoqFjEvcQRs |
|---|---|
| Name | AHexCer (O-18:3)16:1;2O/18:5;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 965.695598253 u |
| Formula | C58H95NO10 |
| InChI | InChI=1S/C58H95NO10/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-53(63)69-56-55(65)54(64)52(47-60)68-58(56)67-48-49(50(61)44-41-38-35-32-29-21-18-15-12-9-6-3)59-57(66)51(62)45-42-39-36-33-30-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,13-14,16-17,19-20,22-23,25,27,30,33,41,44,49-52,54-56,58,60-62,64-65H,4-6,9,12,15,18,21,24,26,28-29,31-32,34-40,42-43,45-48H2,1-3H3,(H,59,66)/b10-7+,11-8+,16-13+,17-14+,22-19+,23-20-,27-25-,33-30+,44-41? |
| InChIKey | RDBDBVFWAVCWBC-NRFMKWBWNA-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 | CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCC\C=C\C=C\C=C\CC)NC(=O)C(O)CCCC\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 |