Vx-984 (C23H23N7O)

Structural Information

Molecular Formula

SMILES

[2H]C1=C(C(=NC(=N1)C)[2H])C2=CC(=NC=N2)NC[C@@H](C)C3=CC=CC4=C(C=CN=C43)C(=O)NC

InChI

InChI=1S/C23H23N7O/c1-14(17-5-4-6-18-19(23(31)24-3)7-8-25-22(17)18)10-28-21-9-20(29-13-30-21)16-11-26-15(2)27-12-16/h4-9,11-14H,10H2,1-3H3,(H,24,31)(H,28,29,30)/t14-/m1/s1/i11D,12D

InChIKey

PEACIOGDEQRHFA-KIYKJNLWSA-N

Compound name

8-[(2S)-1-[[6-(4,6-dideuterio-2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-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]+	416.216226	208.6
[M+Na]+	438.198168	216.1
[M-H]-	414.201674	212.8
[M+NH4]+	433.242773	212.0
[M+K]+	454.172108	207.8
[M+H-H2O]+	398.206210	194.4
[M+HCOO]-	460.207151	224.3
[M+CH3COO]-	474.222801	215.2
[M+Na-2H]-	436.183616	212.9
[M]+	415.20840142	209.9
[M]-	415.20949858	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.216226

208.6

[M+Na]+

438.198168

216.1

[M-H]-

414.201674

212.8

[M+NH4]+

433.242773

212.0

[M+K]+

454.172108

207.8

[M+H-H2O]+

398.206210

194.4

[M+HCOO]-

460.207151

224.3

[M+CH3COO]-

474.222801

215.2

[M+Na-2H]-

436.183616

212.9

[M]+

415.20840142

209.9

[M]-

415.20949858

209.9

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

Vx-984

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe