| SpectraBase Compound ID | 1r9D49FmZF5 |
|---|---|
| InChI | InChI=1S/C65H113NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-34-36-38-40-42-44-46-48-50-52-54-59(68)58(57-73-65-64(72)63(71)62(70)60(56-67)74-65)66-61(69)55-53-51-49-47-45-43-41-39-37-35-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,33,37,39,44,46,52,54,58-60,62-65,67-68,70-72H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31-32,34-36,38,40-43,45,47-51,53,55-57H2,1-2H3,(H,66,69)/b8-6-,14-12-,20-18-,26-24-,33-30-,39-37-,46-44+,54-52+ |
| InChIKey | YXIPBWGRJUAXAR-YUKNXBKZNA-N |
| Mol Weight | 1036.6 g/mol |
| Molecular Formula | C65H113NO8 |
| Exact Mass | 1035.84662 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | CKuDZewWWvX |
|---|---|
| Name | HexCer 31:2;2O/28:6 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1035.846619595 u |
| Formula | C65H113NO8 |
| InChI | InChI=1S/C65H113NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-34-36-38-40-42-44-46-48-50-52-54-59(68)58(57-73-65-64(72)63(71)62(70)60(56-67)74-65)66-61(69)55-53-51-49-47-45-43-41-39-37-35-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,33,37,39,44,46,52,54,58-60,62-65,67-68,70-72H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31-32,34-36,38,40-43,45,47-51,53,55-57H2,1-2H3,(H,66,69)/b8-6-,14-12-,20-18-,26-24-,33-30-,39-37-,46-44+,54-52+ |
| InChIKey | YXIPBWGRJUAXAR-YUKNXBKZNA-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-H]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCC\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 |