CID 370477

Nsc643700

Structural Information

Molecular Formula
C23H16O10
SMILES
C1=CC(=C(C=C1CC2=CC(=C(C(=C2)C(=O)O)O)C(=O)C3=CC(=C(C=C3)O)C(=O)O)C(=O)O)O
InChI
InChI=1S/C23H16O10/c24-17-3-1-10(6-13(17)21(28)29)5-11-7-15(20(27)16(8-11)23(32)33)19(26)12-2-4-18(25)14(9-12)22(30)31/h1-4,6-9,24-25,27H,5H2,(H,28,29)(H,30,31)(H,32,33)
InChIKey
OZDVVQHZJAZVLM-UHFFFAOYSA-N
Compound name
3-(3-carboxy-4-hydroxybenzoyl)-5-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.07434 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.08162 197.3
[M+Na]+ 475.06356 202.0
[M-H]- 451.06706 200.2
[M+NH4]+ 470.10816 200.9
[M+K]+ 491.03750 200.2
[M+H-H2O]+ 435.07160 188.6
[M+HCOO]- 497.07254 208.9
[M+CH3COO]- 511.08819 225.1
[M+Na-2H]- 473.04901 192.1
[M]+ 452.07379 197.9
[M]- 452.07489 197.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.