SpectraBase Compound ID | IchUn3HOUNC |
---|---|
InChI | InChI=1S/C50H79NO8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-46(54)51-43(44(53)39-37-6-4-2)42-58-50-49(57)48(56)47(55)45(41-52)59-50/h5,7,9-10,12-13,15-16,18-19,21-22,24-25,27-28,30-31,37,39,43-45,47-50,52-53,55-57H,3-4,6,8,11,14,17,20,23,26,29,32-36,38,40-42H2,1-2H3,(H,51,54)/b7-5-,10-9-,13-12-,16-15-,19-18-,22-21-,25-24-,28-27-,31-30-,39-37+ |
InChIKey | CJJORFUKJARSEQ-IUCAJZIJNA-N |
Mol Weight | 822.2 g/mol |
Molecular Formula | C50H79NO8 |
Exact Mass | 821.580568 g/mol |
SpectraBase Spectrum ID | 34DwxqnPTgU |
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Name | HexCer 8:1;2O/36:9 |
Classification | Sphingolipids [SP] |
Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 821.580568500 u |
Formula | C50H79NO8 |
InChI | InChI=1S/C50H79NO8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-46(54)51-43(44(53)39-37-6-4-2)42-58-50-49(57)48(56)47(55)45(41-52)59-50/h5,7,9-10,12-13,15-16,18-19,21-22,24-25,27-28,30-31,37,39,43-45,47-50,52-53,55-57H,3-4,6,8,11,14,17,20,23,26,29,32-36,38,40-42H2,1-2H3,(H,51,54)/b7-5-,10-9-,13-12-,16-15-,19-18-,22-21-,25-24-,28-27-,31-30-,39-37+ |
InChIKey | CJJORFUKJARSEQ-IUCAJZIJNA-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 | CCC\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 |