CID 24941254

2-({[3-(3,4-dihydroisoquinolin-2(1h)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid

Structural Information

Molecular Formula
C23H20N2O5S
SMILES
C1CN(CC2=CC=CC=C21)S(=O)(=O)C3=CC=CC(=C3)C(=O)NC4=CC=CC=C4C(=O)O
InChI
InChI=1S/C23H20N2O5S/c26-22(24-21-11-4-3-10-20(21)23(27)28)17-8-5-9-19(14-17)31(29,30)25-13-12-16-6-1-2-7-18(16)15-25/h1-11,14H,12-13,15H2,(H,24,26)(H,27,28)
InChIKey
GYILVHHTCYNIOS-UHFFFAOYSA-N
Compound name
2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

436.10928 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.11656 198.6
[M+Na]+ 459.09850 202.9
[M-H]- 435.10200 205.4
[M+NH4]+ 454.14310 205.7
[M+K]+ 475.07244 197.6
[M+H-H2O]+ 419.10654 189.0
[M+HCOO]- 481.10748 209.3
[M+CH3COO]- 495.12313 225.3
[M+Na-2H]- 457.08395 201.7
[M]+ 436.10873 198.0
[M]- 436.10983 198.0
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