PubChemLite - Schembl12376742 (C31H40ClN5O5S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(C1=NN=C2N1NC(=C2Cl)C)OC3=CC=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)C(=O)O

InChI

InChI=1S/C31H40ClN5O5S/c1-3-4-5-6-7-8-9-10-11-12-16-27(29-33-34-30-28(32)22(2)35-37(29)30)42-25-19-17-24(18-20-25)36-43(40,41)26-15-13-14-23(21-26)31(38)39/h13-15,17-21,27,35-36H,3-12,16H2,1-2H3,(H,38,39)

InChIKey

IRRRPPWNVISAMK-UHFFFAOYSA-N

Compound name

3-[[4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]phenyl]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]+	630.25118	248.8
[M+Na]+	652.23312	253.1
[M-H]-	628.23662	252.6
[M+NH4]+	647.27772	249.3
[M+K]+	668.20706	245.7
[M+H-H2O]+	612.24116	239.6
[M+HCOO]-	674.24210	252.9
[M+CH3COO]-	688.25775	258.3
[M+Na-2H]-	650.21857	244.1
[M]+	629.24335	260.0
[M]-	629.24445	260.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.25118

248.8

[M+Na]+

652.23312

253.1

[M-H]-

628.23662

252.6

[M+NH4]+

647.27772

249.3

[M+K]+

668.20706

245.7

[M+H-H2O]+

612.24116

239.6

[M+HCOO]-

674.24210

252.9

[M+CH3COO]-

688.25775

258.3

[M+Na-2H]-

650.21857

244.1

[M]+

629.24335

260.0

[M]-

629.24445

260.0

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

Schembl12376742

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe