Azd0233 (C19H29FN6O4S)

Structural Information

Molecular Formula

SMILES

C[C@H](CC1=NC(=NC(=N1)NS(=O)(=O)C)N[C@H](CC(C)C)CO)C2=CN=C(C=C2F)OC

InChI

InChI=1S/C19H29FN6O4S/c1-11(2)6-13(10-27)22-18-23-16(24-19(25-18)26-31(5,28)29)7-12(3)14-9-21-17(30-4)8-15(14)20/h8-9,11-13,27H,6-7,10H2,1-5H3,(H2,22,23,24,25,26)/t12-,13-/m1/s1

InChIKey

BJHGVSXKHJAFFX-CHWSQXEVSA-N

Compound name

N-[4-[(2R)-2-(4-fluoro-6-methoxy-3-pyridinyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide

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]+	457.202776	205.6
[M+Na]+	479.184718	210.5
[M-H]-	455.188224	204.6
[M+NH4]+	474.229323	208.1
[M+K]+	495.158658	205.6
[M+H-H2O]+	439.192760	194.7
[M+HCOO]-	501.193701	213.9
[M+CH3COO]-	515.209351	236.5
[M+Na-2H]-	477.170166	205.0
[M]+	456.19495142	209.5
[M]-	456.19604858	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.202776

205.6

[M+Na]+

479.184718

210.5

[M-H]-

455.188224

204.6

[M+NH4]+

474.229323

208.1

[M+K]+

495.158658

205.6

[M+H-H2O]+

439.192760

194.7

[M+HCOO]-

501.193701

213.9

[M+CH3COO]-

515.209351

236.5

[M+Na-2H]-

477.170166

205.0

[M]+

456.19495142

209.5

[M]-

456.19604858

209.5

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

Azd0233

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe