CID 370475

5-[bis(3-carboxy-4-hydroxyphenyl)methyl]-3-(3-carboxy-4-hydroxybenzyl)-2-hydroxybenzoic acid

Structural Information

Molecular Formula
C30H22O12
SMILES
C1=CC(=C(C=C1CC2=C(C(=CC(=C2)C(C3=CC(=C(C=C3)O)C(=O)O)C4=CC(=C(C=C4)O)C(=O)O)C(=O)O)O)C(=O)O)O
InChI
InChI=1S/C30H22O12/c31-22-4-1-13(8-18(22)27(35)36)7-17-9-16(12-21(26(17)34)30(41)42)25(14-2-5-23(32)19(10-14)28(37)38)15-3-6-24(33)20(11-15)29(39)40/h1-6,8-12,25,31-34H,7H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKey
OIUUAHLYVPJPTC-UHFFFAOYSA-N
Compound name
5-[bis(3-carboxy-4-hydroxyphenyl)methyl]-3-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.11115 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.11843 225.3
[M+Na]+ 597.10037 226.7
[M-H]- 573.10387 228.4
[M+NH4]+ 592.14497 221.7
[M+K]+ 613.07431 227.0
[M+H-H2O]+ 557.10841 214.8
[M+HCOO]- 619.10935 231.5
[M+CH3COO]- 633.12500 248.3
[M+Na-2H]- 595.08582 246.8
[M]+ 574.11060 225.1
[M]- 574.11170 225.1
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.