PubChemLite - Olinciguat (C21H16F5N7O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)CN2C(=CC(=N2)C3=NC=C(C(=N3)NC[C@@](C(=O)N)(C(F)(F)F)O)F)C4=NOC=C4)F

InChI

InChI=1S/C21H16F5N7O3/c22-12-4-2-1-3-11(12)9-33-16(14-5-6-36-32-14)7-15(31-33)18-28-8-13(23)17(30-18)29-10-20(35,19(27)34)21(24,25)26/h1-8,35H,9-10H2,(H2,27,34)(H,28,29,30)/t20-/m1/s1

InChIKey

YWQFJNWMWZMXRW-HXUWFJFHSA-N

Compound name

(2R)-3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide

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]+	510.13075	208.8
[M+Na]+	532.11269	217.8
[M-H]-	508.11619	211.0
[M+NH4]+	527.15729	209.1
[M+K]+	548.08663	211.3
[M+H-H2O]+	492.12073	194.2
[M+HCOO]-	554.12167	219.8
[M+CH3COO]-	568.13732	241.0
[M+Na-2H]-	530.09814	209.2
[M]+	509.12292	206.0
[M]-	509.12402	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.13075

208.8

[M+Na]+

532.11269

217.8

[M-H]-

508.11619

211.0

[M+NH4]+

527.15729

209.1

[M+K]+

548.08663

211.3

[M+H-H2O]+

492.12073

194.2

[M+HCOO]-

554.12167

219.8

[M+CH3COO]-

568.13732

241.0

[M+Na-2H]-

530.09814

209.2

[M]+

509.12292

206.0

[M]-

509.12402

206.0

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

Olinciguat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe