| SpectraBase Compound ID | 1F5OqZUxvqv |
|---|---|
| InChI | InChI=1S/C59H99NO10/c1-4-7-10-13-16-19-22-25-26-27-29-31-34-37-40-43-46-52(63)58(67)60-50(51(62)45-42-39-36-33-30-24-21-18-15-12-9-6-3)49-68-59-57(56(66)55(65)53(48-61)69-59)70-54(64)47-44-41-38-35-32-28-23-20-17-14-11-8-5-2/h8,11,14,16-17,19-20,23,25-26,28,32,35,38,42,45,50-53,55-57,59,61-63,65-66H,4-7,9-10,12-13,15,18,21-22,24,27,29-31,33-34,36-37,39-41,43-44,46-49H2,1-3H3,(H,60,67)/b11-8+,17-14+,19-16-,23-20-,26-25-,32-28-,38-35+,45-42? |
| InChIKey | ANYSUFSONSPUDX-JUIFUXCLNA-N |
| Mol Weight | 982.4 g/mol |
| Molecular Formula | C59H99NO10 |
| Exact Mass | 981.726898 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | IcBMieFCvHy |
|---|---|
| Name | AHexCer (O-16:5)17:1;2O/20:2;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 981.726898382 u |
| Formula | C59H99NO10 |
| InChI | InChI=1S/C59H99NO10/c1-4-7-10-13-16-19-22-25-26-27-29-31-34-37-40-43-46-52(63)58(67)60-50(51(62)45-42-39-36-33-30-24-21-18-15-12-9-6-3)49-68-59-57(56(66)55(65)53(48-61)69-59)70-54(64)47-44-41-38-35-32-28-23-20-17-14-11-8-5-2/h8,11,14,16-17,19-20,23,25-26,28,32,35,38,42,45,50-53,55-57,59,61-63,65-66H,4-7,9-10,12-13,15,18,21-22,24,27,29-31,33-34,36-37,39-41,43-44,46-49H2,1-3H3,(H,60,67)/b11-8+,17-14+,19-16-,23-20-,26-25-,32-28-,38-35+,45-42? |
| InChIKey | ANYSUFSONSPUDX-JUIFUXCLNA-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 | CCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCC\C=C\C=C/C=C\C=C\C=C\CC)NC(=O)C(O)CCCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |