PubChemLite - Cinaciguat (C36H39NO5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCC2=CC=C(C=C2)COC3=CC=CC=C3CCN(CCCCC(=O)O)CC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41)

InChIKey

WPYWMXNXEZFMAK-UHFFFAOYSA-N

Compound name

4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]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]+	566.29012	242.9
[M+Na]+	588.27206	241.7
[M-H]-	564.27556	251.4
[M+NH4]+	583.31666	243.5
[M+K]+	604.24600	236.1
[M+H-H2O]+	548.28010	229.1
[M+HCOO]-	610.28104	259.2
[M+CH3COO]-	624.29669	255.8
[M+Na-2H]-	586.25751	238.8
[M]+	565.28229	245.5
[M]-	565.28339	245.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.29012

242.9

[M+Na]+

588.27206

241.7

[M-H]-

564.27556

251.4

[M+NH4]+

583.31666

243.5

[M+K]+

604.24600

236.1

[M+H-H2O]+

548.28010

229.1

[M+HCOO]-

610.28104

259.2

[M+CH3COO]-

624.29669

255.8

[M+Na-2H]-

586.25751

238.8

[M]+

565.28229

245.5

[M]-

565.28339

245.5

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

Cinaciguat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe