SpectraBase Compound ID | yR3ycVCCAw |
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InChI | InChI=1S/C77H131NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-40-42-44-46-48-50-52-54-56-58-60-62-64-66-71(80)70(69-85-77-76(84)75(83)74(82)72(68-79)86-77)78-73(81)67-65-63-61-59-57-55-53-51-49-47-45-43-41-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,36,39,43,45,49,51,55-58,64,66,70-72,74-77,79-80,82-84H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-35,37-38,40-42,44,46-48,50,52-54,59-63,65,67-69H2,1-2H3,(H,78,81)/b8-6-,14-12-,20-18-,26-24-,32-30-,39-36-,45-43-,51-49-,57-55-,58-56+,66-64+ |
InChIKey | RMABQPKVHUGVNO-JOMWCPFWNA-N |
Mol Weight | 1198.9 g/mol |
Molecular Formula | C77H131NO8 |
Exact Mass | 1197.98747 g/mol |
SpectraBase Spectrum ID | A7GrQI9rvla |
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Name | HexCer 37:2;2O/34:9 |
Classification | Sphingolipids [SP] |
Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 1197.987470174 u |
Formula | C77H131NO8 |
InChI | InChI=1S/C77H131NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-40-42-44-46-48-50-52-54-56-58-60-62-64-66-71(80)70(69-85-77-76(84)75(83)74(82)72(68-79)86-77)78-73(81)67-65-63-61-59-57-55-53-51-49-47-45-43-41-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,36,39,43,45,49,51,55-58,64,66,70-72,74-77,79-80,82-84H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-35,37-38,40-42,44,46-48,50,52-54,59-63,65,67-69H2,1-2H3,(H,78,81)/b8-6-,14-12-,20-18-,26-24-,32-30-,39-36-,45-43-,51-49-,57-55-,58-56+,66-64+ |
InChIKey | RMABQPKVHUGVNO-JOMWCPFWNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC\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/C\C=C/C\C=C/CC |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |