SpectraBase Compound ID | GCDEZvZyNHt |
---|---|
InChI | InChI=1S/C45H78O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h16-17,25,34-36,38-42H,8-15,18-24,26-33H2,1-7H3/b17-16- |
InChIKey | XTAJPEJRHKDPDD-MSUUIHNZNA-N |
Mol Weight | 651.1 g/mol |
Molecular Formula | C45H78O2 |
Exact Mass | 650.600182 g/mol |
SpectraBase Spectrum ID | 4NhdJ2K7IrF |
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Name | SE 29:1/16:1 |
Classification | Sterol Lipids [ST] |
Comments | Sitosterol ester |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 650.600181750 u |
Formula | C45H78O2 |
InChI | InChI=1S/C45H78O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h16-17,25,34-36,38-42H,8-15,18-24,26-33H2,1-7H3/b17-16- |
InChIKey | XTAJPEJRHKDPDD-MSUUIHNZNA-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+NH4]+ |
SMILES | CCCCCCCC\C=C/CCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(CC)C(C)C |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |