CID 74490567

7-galloylcatechin

Structural Information

Molecular Formula
C22H18O10
SMILES
C1C(C(OC2=CC(=CC(=C21)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=CC(=C(C=C4)O)O)O
InChI
InChI=1S/C22H18O10/c23-13-2-1-9(3-15(13)25)21-18(28)8-12-14(24)6-11(7-19(12)32-21)31-22(30)10-4-16(26)20(29)17(27)5-10/h1-7,18,21,23-29H,8H2
InChIKey
WKIHBIBUCQPPBY-UHFFFAOYSA-N
Compound name
[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

12
Patents

442.09 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.09728 199.0
[M+Na]+ 465.07922 205.1
[M-H]- 441.08272 202.5
[M+NH4]+ 460.12382 202.9
[M+K]+ 481.05316 203.7
[M+H-H2O]+ 425.08726 190.1
[M+HCOO]- 487.08820 207.5
[M+CH3COO]- 501.10385 221.5
[M+Na-2H]- 463.06467 197.8
[M]+ 442.08945 199.2
[M]- 442.09055 199.2
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