Kp496 (C31H34ClN3O7S3)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CSC(=N1)COC2=CC=CC(=C2)CN(CCCCNS(=O)(=O)C3=CC=C(C=C3)Cl)S(=O)(=O)C4=CC=CC=C4C(=O)O

InChI

InChI=1S/C31H34ClN3O7S3/c1-22(2)28-21-43-30(34-28)20-42-25-9-7-8-23(18-25)19-35(45(40,41)29-11-4-3-10-27(29)31(36)37)17-6-5-16-33-44(38,39)26-14-12-24(32)13-15-26/h3-4,7-15,18,21-22,33H,5-6,16-17,19-20H2,1-2H3,(H,36,37)

InChIKey

WMMCMKVGDPXYQS-UHFFFAOYSA-N

Compound name

2-[4-[(4-chlorophenyl)sulfonylamino]butyl-[[3-[(4-propan-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]methyl]sulfamoyl]benzoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	692.132036	254.2
[M+Na]+	714.113978	255.6
[M-H]-	690.117484	262.9
[M+NH4]+	709.158583	253.4
[M+K]+	730.087918	248.9
[M+H-H2O]+	674.122020	246.1
[M+HCOO]-	736.122961	253.5
[M+CH3COO]-	750.138611	267.6
[M+Na-2H]-	712.099426	256.3
[M]+	691.12421142	262.9
[M]-	691.12530858	262.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

692.132036

254.2

[M+Na]+

714.113978

255.6

[M-H]-

690.117484

262.9

[M+NH4]+

709.158583

253.4

[M+K]+

730.087918

248.9

[M+H-H2O]+

674.122020

246.1

[M+HCOO]-

736.122961

253.5

[M+CH3COO]-

750.138611

267.6

[M+Na-2H]-

712.099426

256.3

[M]+

691.12421142

262.9

[M]-

691.12530858

262.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Kp496

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe