CID 15608168

2,2',3-trihydroxy-3'-methoxy-5,5'-dicarboxybiphenyl

Structural Information

Molecular Formula
C15H12O8
SMILES
COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C(=O)O)O)O)C(=O)O
InChI
InChI=1S/C15H12O8/c1-23-11-5-7(15(21)22)3-9(13(11)18)8-2-6(14(19)20)4-10(16)12(8)17/h2-5,16-18H,1H3,(H,19,20)(H,21,22)
InChIKey
IOAGJFSRYOGIAF-UHFFFAOYSA-N
Compound name
3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4,5-dihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

6
Patents

320.05322 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.060496 165.7
[M+Na]+ 343.042438 173.7
[M-H]- 319.045944 167.2
[M+NH4]+ 338.087043 176.6
[M+K]+ 359.016378 171.3
[M+H-H2O]+ 303.050480 159.0
[M+HCOO]- 365.051421 181.8
[M+CH3COO]- 379.067071 199.2
[M+Na-2H]- 341.027886 164.8
[M]+ 320.05267142 167.3
[M]- 320.05376858 167.3
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