Name | Value |
---|---|
InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3 | |
XQCGNURMLWFQJR-UHFFFAOYSA-N | |
C30H44O9 | |
548.298532988 | |
O=CC12CCC(OC3OC(C)C(O)C(OC)C3)CC2(O)CCC4C1CCC5(C)C(C6=CC(=O)OC6)CCC45O |
External Identifier | Value |
---|---|
539061 |
Name | Value |
---|---|
CO000112 | |
2016.01.19 (Created 2008.07.15, modified 2012.11.20) | |
Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant | |
CC BY-SA | |
Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g | |
548.29853 | |
Micromass Q-TOF II | |
LC-ESI-QTOF | |
MS2 | |
20 eV | |
ESI | |
positive | |
2.4339719262520783 | |
0.7762642054598122 | |
549.30647 | |
[M+H]+ | |
0.0600539076912526 ppm | |
-3.298800004358782E-5 Da |