| SpectraBase Compound ID | HTi3F4WpxUT |
|---|---|
| InChI | InChI=1S/C64H109NO10/c1-4-7-10-13-16-19-22-24-26-28-30-31-33-36-39-42-45-48-51-57(68)63(72)65-55(56(67)50-47-44-41-38-35-21-18-15-12-9-6-3)54-73-64-62(61(71)60(70)58(53-66)74-64)75-59(69)52-49-46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h7,10,16,19,24-27,30-31,36,39,45,47-48,50,55-58,60-62,64,66-68,70-71H,4-6,8-9,11-15,17-18,20-23,28-29,32-35,37-38,40-44,46,49,51-54H2,1-3H3,(H,65,72)/b10-7-,19-16-,26-24-,27-25+,31-30-,39-36-,48-45-,50-47? |
| InChIKey | UANZCXLOBKOCCD-XWGUTDOBNA-N |
| Mol Weight | 1052.6 g/mol |
| Molecular Formula | C64H109NO10 |
| Exact Mass | 1051.805149 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | K5DDqxDxLmF |
|---|---|
| Name | AHexCer (O-20:1)16:1;2O/22:6;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1051.805148704 u |
| Formula | C64H109NO10 |
| InChI | InChI=1S/C64H109NO10/c1-4-7-10-13-16-19-22-24-26-28-30-31-33-36-39-42-45-48-51-57(68)63(72)65-55(56(67)50-47-44-41-38-35-21-18-15-12-9-6-3)54-73-64-62(61(71)60(70)58(53-66)74-64)75-59(69)52-49-46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h7,10,16,19,24-27,30-31,36,39,45,47-48,50,55-58,60-62,64,66-68,70-71H,4-6,8-9,11-15,17-18,20-23,28-29,32-35,37-38,40-44,46,49,51-54H2,1-3H3,(H,65,72)/b10-7-,19-16-,26-24-,27-25+,31-30-,39-36-,48-45-,50-47? |
| InChIKey | UANZCXLOBKOCCD-XWGUTDOBNA-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\CCCCCCCC)NC(=O)C(O)C\C=C/C\C=C/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 |