PubChemLite - Vericiguat (C19H16F2N8O2)

Structural Information

Molecular Formula

SMILES

COC(=O)NC1=C(N=C(N=C1N)C2=NN(C3=C2C=C(C=N3)F)CC4=CC=CC=C4F)N

InChI

InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)

InChIKey

QZFHIXARHDBPBY-UHFFFAOYSA-N

Compound name

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

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]+	427.14368	199.7
[M+Na]+	449.12562	211.1
[M-H]-	425.12912	203.3
[M+NH4]+	444.17022	204.8
[M+K]+	465.09956	203.1
[M+H-H2O]+	409.13366	186.3
[M+HCOO]-	471.13460	218.0
[M+CH3COO]-	485.15025	207.9
[M+Na-2H]-	447.11107	202.0
[M]+	426.13585	200.1
[M]-	426.13695	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.14368

199.7

[M+Na]+

449.12562

211.1

[M-H]-

425.12912

203.3

[M+NH4]+

444.17022

204.8

[M+K]+

465.09956

203.1

[M+H-H2O]+

409.13366

186.3

[M+HCOO]-

471.13460

218.0

[M+CH3COO]-

485.15025

207.9

[M+Na-2H]-

447.11107

202.0

[M]+

426.13585

200.1

[M]-

426.13695

200.1

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

Vericiguat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe