PubChemLite - Zavolosotine (C20H18F5N5O)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(F)(F)F)NC(=O)C1=CN=C(C(=C1N2CC[C@@H](C2)N)C3=CC(=CC(=C3)F)F)C#N

InChI

InChI=1S/C20H18F5N5O/c1-10(20(23,24)25)29-19(31)15-8-28-16(7-26)17(11-4-12(21)6-13(22)5-11)18(15)30-3-2-14(27)9-30/h4-6,8,10,14H,2-3,9,27H2,1H3,(H,29,31)/t10-,14-/m0/s1

InChIKey

HQIIZMSUOLJYSO-HZMBPMFUSA-N

Compound name

4-[(3S)-3-aminopyrrolidin-1-yl]-6-cyano-5-(3,5-difluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide

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]+	440.15044	197.0
[M+Na]+	462.13238	205.1
[M-H]-	438.13588	195.5
[M+NH4]+	457.17698	203.0
[M+K]+	478.10632	197.9
[M+H-H2O]+	422.14042	177.0
[M+HCOO]-	484.14136	205.7
[M+CH3COO]-	498.15701	241.5
[M+Na-2H]-	460.11783	191.4
[M]+	439.14261	183.0
[M]-	439.14371	183.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.15044

197.0

[M+Na]+

462.13238

205.1

[M-H]-

438.13588

195.5

[M+NH4]+

457.17698

203.0

[M+K]+

478.10632

197.9

[M+H-H2O]+

422.14042

177.0

[M+HCOO]-

484.14136

205.7

[M+CH3COO]-

498.15701

241.5

[M+Na-2H]-

460.11783

191.4

[M]+

439.14261

183.0

[M]-

439.14371

183.0

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

Zavolosotine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe