SpectraBase Compound ID | 6DiRGf5FHML |
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InChI | InChI=1S/C76H125NO10/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-41-43-46-49-52-55-58-61-64-71(81)87-74-73(83)72(82)70(65-78)86-76(74)85-66-67(68(79)62-59-56-53-50-47-44-24-21-18-15-12-9-6-3)77-75(84)69(80)63-60-57-54-51-48-45-42-40-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,31-32,34-35,40,42,48,51,57,59-60,62,67-70,72-74,76,78-80,82-83H,4-6,9,12-15,18,21-24,29-30,33,36-39,41,43-47,49-50,52-56,58,61,63-66H2,1-3H3,(H,77,84)/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,32-31-,35-34-,42-40-,51-48-,60-57-,62-59? |
InChIKey | FDWJZTKPKXSEBD-QRAYHVGVNA-N |
Mol Weight | 1212.8 g/mol |
Molecular Formula | C76H125NO10 |
Exact Mass | 1211.930349 g/mol |
SpectraBase Spectrum ID | 5Xye8QHR3CQ |
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Name | AHexCer (O-30:5)18:1;2O/22:6;O |
Classification | Sphingolipids [SP] |
Comments | Acylhexosylceramide |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 1211.930349219 u |
Formula | C76H125NO10 |
InChI | InChI=1S/C76H125NO10/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-41-43-46-49-52-55-58-61-64-71(81)87-74-73(83)72(82)70(65-78)86-76(74)85-66-67(68(79)62-59-56-53-50-47-44-24-21-18-15-12-9-6-3)77-75(84)69(80)63-60-57-54-51-48-45-42-40-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,31-32,34-35,40,42,48,51,57,59-60,62,67-70,72-74,76,78-80,82-83H,4-6,9,12-15,18,21-24,29-30,33,36-39,41,43-47,49-50,52-56,58,61,63-66H2,1-3H3,(H,77,84)/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,32-31-,35-34-,42-40-,51-48-,60-57-,62-59? |
InChIKey | FDWJZTKPKXSEBD-QRAYHVGVNA-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 | CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)NC(=O)C(O)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 |