| SpectraBase Compound ID | D8IwTgvrcVG |
|---|---|
| InChI | InChI=1S/C67H113NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-63(71)68-60(59-75-67-66(74)65(73)64(72)62(58-69)76-67)61(70)56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,35,37-38,40-41,43,46,48,54,56,60-62,64-67,69-70,72-74H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,36,39,42,44-45,47,49-53,55,57-59H2,1-2H3,(H,68,71)/b7-5-,13-11-,19-17-,25-23-,31-29-,37-35-,40-38+,43-41-,48-46+,56-54+ |
| InChIKey | WPFZXOLVAUDCAK-CRXMMAODNA-N |
| Mol Weight | 1060.6 g/mol |
| Molecular Formula | C67H113NO8 |
| Exact Mass | 1059.84662 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | FRpPc2R7ma2 |
|---|---|
| Name | HexCer 31:3;2O/30:7 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1059.846619595 u |
| Formula | C67H113NO8 |
| InChI | InChI=1S/C67H113NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-63(71)68-60(59-75-67-66(74)65(73)64(72)62(58-69)76-67)61(70)56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,35,37-38,40-41,43,46,48,54,56,60-62,64-67,69-70,72-74H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,36,39,42,44-45,47,49-53,55,57-59H2,1-2H3,(H,68,71)/b7-5-,13-11-,19-17-,25-23-,31-29-,37-35-,40-38+,43-41-,48-46+,56-54+ |
| InChIKey | WPFZXOLVAUDCAK-CRXMMAODNA-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 | CCCCCCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCC\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 |