PubChemLite - Riociguat (C20H19FN8O2)

Structural Information

Molecular Formula

SMILES

CN(C1=C(N=C(N=C1N)C2=NN(C3=C2C=CC=N3)CC4=CC=CC=C4F)N)C(=O)OC

InChI

InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26)

InChIKey

WXXSNCNJFUAIDG-UHFFFAOYSA-N

Compound name

methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate

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]+	423.16878	200.3
[M+Na]+	445.15072	210.3
[M-H]-	421.15422	206.0
[M+NH4]+	440.19532	205.8
[M+K]+	461.12466	204.0
[M+H-H2O]+	405.15876	187.2
[M+HCOO]-	467.15970	219.7
[M+CH3COO]-	481.17535	208.8
[M+Na-2H]-	443.13617	202.8
[M]+	422.16095	202.5
[M]-	422.16205	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.16878

200.3

[M+Na]+

445.15072

210.3

[M-H]-

421.15422

206.0

[M+NH4]+

440.19532

205.8

[M+K]+

461.12466

204.0

[M+H-H2O]+

405.15876

187.2

[M+HCOO]-

467.15970

219.7

[M+CH3COO]-

481.17535

208.8

[M+Na-2H]-

443.13617

202.8

[M]+

422.16095

202.5

[M]-

422.16205

202.5

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

Riociguat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe