| SpectraBase Compound ID | 45bKDfsZqGN |
|---|---|
| InChI | InChI=1S/C68H117NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-64(72)69-61(60-76-68-67(75)66(74)65(73)63(59-70)77-68)62(71)57-55-53-51-49-47-45-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23-24,26-27,29-30,47,49,55,57,61-63,65-68,70-71,73-75H,3-4,6,8-10,12,14-16,19,22,25,28,31-46,48,50-54,56,58-60H2,1-2H3,(H,69,72)/b7-5-,13-11-,18-17-,21-20-,24-23-,27-26-,30-29-,49-47+,57-55+ |
| InChIKey | RGYOFKQNEFUYPJ-ZHMYQMGUNA-N |
| Mol Weight | 1076.7 g/mol |
| Molecular Formula | C68H117NO8 |
| Exact Mass | 1075.87792 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 86i9VXx6Gad |
|---|---|
| Name | HexCer 18:2;2O/44:7 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1075.877919723 u |
| Formula | C68H117NO8 |
| InChI | InChI=1S/C68H117NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-64(72)69-61(60-76-68-67(75)66(74)65(73)63(59-70)77-68)62(71)57-55-53-51-49-47-45-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23-24,26-27,29-30,47,49,55,57,61-63,65-68,70-71,73-75H,3-4,6,8-10,12,14-16,19,22,25,28,31-46,48,50-54,56,58-60H2,1-2H3,(H,69,72)/b7-5-,13-11-,18-17-,21-20-,24-23-,27-26-,30-29-,49-47+,57-55+ |
| InChIKey | RGYOFKQNEFUYPJ-ZHMYQMGUNA-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 | CCCCCCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC\C=C/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 |