PubChemLite - Praliciguat (C21H14F8N6O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)CN2C(=CC(=N2)C3=NC=C(C(=N3)NCC(C(F)(F)F)(C(F)(F)F)O)F)C4=NOC=C4)F

InChI

InChI=1S/C21H14F8N6O2/c22-12-4-2-1-3-11(12)9-35-16(14-5-6-37-34-14)7-15(33-35)18-30-8-13(23)17(32-18)31-10-19(36,20(24,25)26)21(27,28)29/h1-8,36H,9-10H2,(H,30,31,32)

InChIKey

CYSJNTQNMDWAJV-UHFFFAOYSA-N

Compound name

1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol

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]+	535.11232	213.3
[M+Na]+	557.09426	224.1
[M-H]-	533.09776	212.2
[M+NH4]+	552.13886	213.4
[M+K]+	573.06820	216.3
[M+H-H2O]+	517.10230	196.6
[M+HCOO]-	579.10324	219.5
[M+CH3COO]-	593.11889	241.5
[M+Na-2H]-	555.07971	213.7
[M]+	534.10449	207.8
[M]-	534.10559	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.11232

213.3

[M+Na]+

557.09426

224.1

[M-H]-

533.09776

212.2

[M+NH4]+

552.13886

213.4

[M+K]+

573.06820

216.3

[M+H-H2O]+

517.10230

196.6

[M+HCOO]-

579.10324

219.5

[M+CH3COO]-

593.11889

241.5

[M+Na-2H]-

555.07971

213.7

[M]+

534.10449

207.8

[M]-

534.10559

207.8

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

Praliciguat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe