SpectraBase Compound ID | 3q9GmkE2yro |
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InChI | InChI=1S/C70H115NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-58-60-66(74)71-63(62-78-70-69(77)68(76)67(75)65(61-72)79-70)64(73)59-57-55-53-51-49-47-45-43-41-39-37-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28-29,31-32,34-35,38,40-41,43-44,46,49,51,57,59,63-65,67-70,72-73,75-77H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,30,33,36-37,39,42,45,47-48,50,52-56,58,60-62H2,1-2H3,(H,71,74)/b7-5-,13-11-,19-17-,25-23-,29-28-,32-31-,35-34-,40-38-,43-41+,46-44-,51-49+,59-57+ |
InChIKey | JXYUHMQHZCRNAD-PLHPWRQVNA-N |
Mol Weight | 1098.7 g/mol |
Molecular Formula | C70H115NO8 |
Exact Mass | 1097.86227 g/mol |
SpectraBase Spectrum ID | Iw3IKCPu7fb |
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Name | HexCer 28:3;2O/36:9 |
Classification | Sphingolipids [SP] |
Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 1097.862269659 u |
Formula | C70H115NO8 |
InChI | InChI=1S/C70H115NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-58-60-66(74)71-63(62-78-70-69(77)68(76)67(75)65(61-72)79-70)64(73)59-57-55-53-51-49-47-45-43-41-39-37-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28-29,31-32,34-35,38,40-41,43-44,46,49,51,57,59,63-65,67-70,72-73,75-77H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,30,33,36-37,39,42,45,47-48,50,52-56,58,60-62H2,1-2H3,(H,71,74)/b7-5-,13-11-,19-17-,25-23-,29-28-,32-31-,35-34-,40-38-,43-41+,46-44-,51-49+,59-57+ |
InChIKey | JXYUHMQHZCRNAD-PLHPWRQVNA-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 | CCCCCCCCCCCCCCC\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/C\C=C/C\C=C/CC |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |