| SpectraBase Compound ID | Gg3vPsQCxKM |
|---|---|
| InChI | InChI=1S/C69H117NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-35-36-38-40-42-44-46-48-50-52-54-56-58-63(72)62(61-77-69-68(76)67(75)66(74)64(60-71)78-69)70-65(73)59-57-55-53-51-49-47-45-43-41-39-37-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,34,37,40-43,47-50,56,58,62-64,66-69,71-72,74-76H,3-5,7,9-11,13,15-17,19,21-23,25,27-33,35-36,38-39,44-46,51-55,57,59-61H2,1-2H3,(H,70,73)/b8-6-,14-12-,20-18-,26-24-,37-34-,42-40+,43-41-,49-47-,50-48+,58-56+ |
| InChIKey | UECXLBVYBYMTAD-CKGCIKDHNA-N |
| Mol Weight | 1088.7 g/mol |
| Molecular Formula | C69H117NO8 |
| Exact Mass | 1087.87792 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GICo6RaNzTJ |
|---|---|
| Name | HexCer 35:3;2O/28:7 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1087.877919723 u |
| Formula | C69H117NO8 |
| InChI | InChI=1S/C69H117NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-35-36-38-40-42-44-46-48-50-52-54-56-58-63(72)62(61-77-69-68(76)67(75)66(74)64(60-71)78-69)70-65(73)59-57-55-53-51-49-47-45-43-41-39-37-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,34,37,40-43,47-50,56,58,62-64,66-69,71-72,74-76H,3-5,7,9-11,13,15-17,19,21-23,25,27-33,35-36,38-39,44-46,51-55,57,59-61H2,1-2H3,(H,70,73)/b8-6-,14-12-,20-18-,26-24-,37-34-,42-40+,43-41-,49-47-,50-48+,58-56+ |
| InChIKey | UECXLBVYBYMTAD-CKGCIKDHNA-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+CH3COO]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC\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 |