| SpectraBase Compound ID | 3q2llEPhHHK |
|---|---|
| InChI | InChI=1S/C61H103NO10/c1-4-7-10-13-16-19-22-25-27-28-30-33-36-39-42-45-48-54(65)60(69)62-52(53(64)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)51-70-61-59(58(68)57(67)55(50-63)71-61)72-56(66)49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h7,10,13,16,19,22,25,27-28,30-31,33-34,36,44,47,52-55,57-59,61,63-65,67-68H,4-6,8-9,11-12,14-15,17-18,20-21,23-24,26,29,32,35,37-43,45-46,48-51H2,1-3H3,(H,62,69)/b10-7-,16-13+,22-19+,27-25-,30-28+,34-31-,36-33+,47-44? |
| InChIKey | VQGFGSHUSRBPQY-HZFXSZMLNA-N |
| Mol Weight | 1010.5 g/mol |
| Molecular Formula | C61H103NO10 |
| Exact Mass | 1009.758199 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 22kivLiZAMz |
|---|---|
| Name | AHexCer (O-17:1)18:1;2O/20:6;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1009.758198511 u |
| Formula | C61H103NO10 |
| InChI | InChI=1S/C61H103NO10/c1-4-7-10-13-16-19-22-25-27-28-30-33-36-39-42-45-48-54(65)60(69)62-52(53(64)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)51-70-61-59(58(68)57(67)55(50-63)71-61)72-56(66)49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h7,10,13,16,19,22,25,27-28,30-31,33-34,36,44,47,52-55,57-59,61,63-65,67-68H,4-6,8-9,11-12,14-15,17-18,20-21,23-24,26,29,32,35,37-43,45-46,48-51H2,1-3H3,(H,62,69)/b10-7-,16-13+,22-19+,27-25-,30-28+,34-31-,36-33+,47-44? |
| InChIKey | VQGFGSHUSRBPQY-HZFXSZMLNA-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 | CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCC\C=C/CCCCCCCCC)NC(=O)C(O)CCCC\C=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 |