| SpectraBase Compound ID | ISQJ4XLwQsN |
|---|---|
| InChI | InChI=1S/C56H93NO10/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(60)55(64)57-47(48(59)42-39-36-33-30-27-24-21-18-15-12-9-6-3)46-65-56-54(53(63)52(62)50(45-58)66-56)67-51(61)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,14,16-17,19-20,23,26,29,32,35,39,42,47-50,52-54,56,58-60,62-63H,4-6,9,12-13,15,18,21-22,24-25,27-28,30-31,33-34,36-38,40-41,43-46H2,1-3H3,(H,57,64)/b10-7+,11-8+,17-14+,19-16+,23-20-,29-26-,35-32+,42-39? |
| InChIKey | KCUUNUQUQYIICI-KPAYTMCRNA-N |
| Mol Weight | 940.4 g/mol |
| Molecular Formula | C56H93NO10 |
| Exact Mass | 939.679948 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LSdqB47Dz7P |
|---|---|
| Name | AHexCer (O-16:5)17:1;2O/17:2;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 939.679948189 u |
| Formula | C56H93NO10 |
| InChI | InChI=1S/C56H93NO10/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(60)55(64)57-47(48(59)42-39-36-33-30-27-24-21-18-15-12-9-6-3)46-65-56-54(53(63)52(62)50(45-58)66-56)67-51(61)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,14,16-17,19-20,23,26,29,32,35,39,42,47-50,52-54,56,58-60,62-63H,4-6,9,12-13,15,18,21-22,24-25,27-28,30-31,33-34,36-38,40-41,43-46H2,1-3H3,(H,57,64)/b10-7+,11-8+,17-14+,19-16+,23-20-,29-26-,35-32+,42-39? |
| InChIKey | KCUUNUQUQYIICI-KPAYTMCRNA-N |
| Ion Polarity | P |
| 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+H]+ |
| 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\CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |