CID 460401

2-[2-[[4-[(4-nitrobenzoyl)sulfamoyl]phenyl]carbamoyl]phenyl]benzoic acid

Structural Information

Molecular Formula
C27H19N3O8S
SMILES
C1=CC=C(C(=C1)C2=CC=CC=C2C(=O)O)C(=O)NC3=CC=C(C=C3)S(=O)(=O)NC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C27H19N3O8S/c31-25(17-9-13-19(14-10-17)30(35)36)29-39(37,38)20-15-11-18(12-16-20)28-26(32)23-7-3-1-5-21(23)22-6-2-4-8-24(22)27(33)34/h1-16H,(H,28,32)(H,29,31)(H,33,34)
InChIKey
VJHZLTFXAADYOT-UHFFFAOYSA-N
Compound name
2-[2-[[4-[(4-nitrobenzoyl)sulfamoyl]phenyl]carbamoyl]phenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

545.0893 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.09658 220.5
[M+Na]+ 568.07852 220.4
[M-H]- 544.08202 230.6
[M+NH4]+ 563.12312 220.9
[M+K]+ 584.05246 212.6
[M+H-H2O]+ 528.08656 213.0
[M+HCOO]- 590.08750 235.7
[M+CH3COO]- 604.10315 240.5
[M+Na-2H]- 566.06397 225.4
[M]+ 545.08875 218.9
[M]- 545.08985 218.9
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

No patent data available for this compound.