| SpectraBase Compound ID | K0CgwubGGAN |
|---|---|
| InChI | InChI=1S/C74H135NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-36-37-39-41-43-45-47-49-51-53-55-57-59-61-63-68(77)67(66-82-74-73(81)72(80)71(79)69(65-76)83-74)75-70(78)64-62-60-58-56-54-52-50-48-46-44-42-40-38-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h16,18,22,24,28,30,45,47,53,55,61,63,67-69,71-74,76-77,79-81H,3-15,17,19-21,23,25-27,29,31-44,46,48-52,54,56-60,62,64-66H2,1-2H3,(H,75,78)/b18-16-,24-22-,30-28-,47-45+,55-53+,63-61+ |
| InChIKey | VBBYGYWXJVJQOB-QGDBMELVNA-N |
| Mol Weight | 1166.9 g/mol |
| Molecular Formula | C74H135NO8 |
| Exact Mass | 1166.01877 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | G0gwDIEkCXi |
|---|---|
| Name | HexCer 36:3;2O/32:3 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1166.018770303 u |
| Formula | C74H135NO8 |
| InChI | InChI=1S/C74H135NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-36-37-39-41-43-45-47-49-51-53-55-57-59-61-63-68(77)67(66-82-74-73(81)72(80)71(79)69(65-76)83-74)75-70(78)64-62-60-58-56-54-52-50-48-46-44-42-40-38-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h16,18,22,24,28,30,45,47,53,55,61,63,67-69,71-74,76-77,79-81H,3-15,17,19-21,23,25-27,29,31-44,46,48-52,54,56-60,62,64-66H2,1-2H3,(H,75,78)/b18-16-,24-22-,30-28-,47-45+,55-53+,63-61+ |
| InChIKey | VBBYGYWXJVJQOB-QGDBMELVNA-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 | CCCCCCCCCCCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |