CID 478132

Chembl174041

Structural Information

Molecular Formula
C22H16N2O8
SMILES
C1=CC(=CC=C1C(=O)NC2=CC(=C(C=C2)O)C(=O)O)C(=O)NC3=CC(=C(C=C3)C(=O)O)O
InChI
InChI=1S/C22H16N2O8/c25-17-8-6-13(9-16(17)22(31)32)23-19(27)11-1-3-12(4-2-11)20(28)24-14-5-7-15(21(29)30)18(26)10-14/h1-10,25-26H,(H,23,27)(H,24,28)(H,29,30)(H,31,32)
InChIKey
NEKNFURZHOMGBW-UHFFFAOYSA-N
Compound name
4-[[4-[(3-carboxy-4-hydroxyphenyl)carbamoyl]benzoyl]amino]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.09067 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.09795 196.5
[M+Na]+ 459.07989 199.9
[M-H]- 435.08339 201.5
[M+NH4]+ 454.12449 201.3
[M+K]+ 475.05383 197.7
[M+H-H2O]+ 419.08793 187.0
[M+HCOO]- 481.08887 213.3
[M+CH3COO]- 495.10452 227.9
[M+Na-2H]- 457.06534 194.7
[M]+ 436.09012 195.0
[M]- 436.09122 195.0
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.