CID 14354986

Setaricin

Structural Information

Molecular Formula
C22H22O11
SMILES
COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(CO4)O)O)O)O
InChI
InChI=1S/C22H22O11/c1-29-16-3-9(4-17(30-2)20(16)27)14-7-12(24)18-11(23)5-10(6-15(18)33-14)32-22-21(28)19(26)13(25)8-31-22/h3-7,13,19,21-23,25-28H,8H2,1-2H3
InChIKey
MJMGQZTXKNKYCG-UHFFFAOYSA-N
Compound name
5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

462.1162 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.123476 204.5
[M+Na]+ 485.105418 211.5
[M-H]- 461.108924 211.3
[M+NH4]+ 480.150023 207.8
[M+K]+ 501.079358 212.7
[M+H-H2O]+ 445.113460 194.6
[M+HCOO]- 507.114401 214.7
[M+CH3COO]- 521.130051 229.5
[M+Na-2H]- 483.090866 204.5
[M]+ 462.11565142 209.9
[M]- 462.11674858 209.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe