SpectraBase Compound ID | PVE3V7Ut3u |
---|---|
InChI | InChI=1S/C76H129NO10/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-35-36-38-40-42-44-46-49-52-55-58-61-64-71(81)87-74-73(83)72(82)70(65-78)86-76(74)85-66-67(68(79)62-59-56-53-50-47-21-18-15-12-9-6-3)77-75(84)69(80)63-60-57-54-51-48-45-43-41-39-37-33-31-29-27-25-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,24-27,30-33,39,41,45,48,59,62,67-70,72-74,76,78-80,82-83H,4-7,9-10,12-15,18,21-23,28-29,34-38,40,42-44,46-47,49-58,60-61,63-66H2,1-3H3,(H,77,84)/b11-8-,19-16-,20-17-,26-24-,27-25-,32-30-,33-31-,41-39-,48-45-,62-59? |
InChIKey | AMOYTOHITKVWNX-HLDNJHRRNA-N |
Mol Weight | 1216.9 g/mol |
Molecular Formula | C76H129NO10 |
Exact Mass | 1215.961649 g/mol |
SpectraBase Spectrum ID | C9lUe0Xy96h |
---|---|
Name | AHexCer (O-28:3)16:1;2O/26:6;O |
Classification | Sphingolipids [SP] |
Comments | Acylhexosylceramide |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 1215.961649348 u |
Formula | C76H129NO10 |
InChI | InChI=1S/C76H129NO10/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-35-36-38-40-42-44-46-49-52-55-58-61-64-71(81)87-74-73(83)72(82)70(65-78)86-76(74)85-66-67(68(79)62-59-56-53-50-47-21-18-15-12-9-6-3)77-75(84)69(80)63-60-57-54-51-48-45-43-41-39-37-33-31-29-27-25-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,24-27,30-33,39,41,45,48,59,62,67-70,72-74,76,78-80,82-83H,4-7,9-10,12-15,18,21-23,28-29,34-38,40,42-44,46-47,49-58,60-61,63-66H2,1-3H3,(H,77,84)/b11-8-,19-16-,20-17-,26-24-,27-25-,32-30-,33-31-,41-39-,48-45-,62-59? |
InChIKey | AMOYTOHITKVWNX-HLDNJHRRNA-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 | CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)NC(=O)C(O)CCCCC\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 |