| SpectraBase Compound ID | LkKaL9va8sz |
|---|---|
| InChI | InChI=1S/C78H143NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-38-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-72(81)71(70-86-78-77(85)76(84)75(83)73(69-80)87-78)79-74(82)68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,65,67,71-73,75-78,80-81,83-85H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-64,66,68-70H2,1-2H3,(H,79,82)/b8-6-,14-12-,20-18-,26-24-,32-30-,67-65+ |
| InChIKey | VOEMKTCDLUJXSE-YTQSJXFLNA-N |
| Mol Weight | 1223.0 g/mol |
| Molecular Formula | C78H143NO8 |
| Exact Mass | 1222.081371 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1BIkbE6QET7 |
|---|---|
| Name | HexCer 38:1;2O/34:5 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1222.081370561 u |
| Formula | C78H143NO8 |
| InChI | InChI=1S/C78H143NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-38-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-72(81)71(70-86-78-77(85)76(84)75(83)73(69-80)87-78)79-74(82)68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,65,67,71-73,75-78,80-81,83-85H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-64,66,68-70H2,1-2H3,(H,79,82)/b8-6-,14-12-,20-18-,26-24-,32-30-,67-65+ |
| InChIKey | VOEMKTCDLUJXSE-YTQSJXFLNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCC\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 |