PubChemLite - Ab928 (C23H22N8O)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1C2=CC(=NC(=N2)N)C3=CN(N=N3)CC4=NC(=CC=C4)C(C)(C)O)C#N

InChI

InChI=1S/C23H22N8O/c1-14-15(11-24)6-4-8-17(14)18-10-19(28-22(25)27-18)20-13-31(30-29-20)12-16-7-5-9-21(26-16)23(2,3)32/h4-10,13,32H,12H2,1-3H3,(H2,25,27,28)

InChIKey

BUXIAWLTBSXYSW-UHFFFAOYSA-N

Compound name

3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)pyridin-2-yl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile

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]+	427.19893	206.4
[M+Na]+	449.18087	215.4
[M-H]-	425.18437	206.9
[M+NH4]+	444.22547	206.8
[M+K]+	465.15481	206.3
[M+H-H2O]+	409.18891	186.1
[M+HCOO]-	471.18985	215.6
[M+CH3COO]-	485.20550	210.7
[M+Na-2H]-	447.16632	206.0
[M]+	426.19110	199.9
[M]-	426.19220	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.19893

206.4

[M+Na]+

449.18087

215.4

[M-H]-

425.18437

206.9

[M+NH4]+

444.22547

206.8

[M+K]+

465.15481

206.3

[M+H-H2O]+

409.18891

186.1

[M+HCOO]-

471.18985

215.6

[M+CH3COO]-

485.20550

210.7

[M+Na-2H]-

447.16632

206.0

[M]+

426.19110

199.9

[M]-

426.19220

199.9

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

Ab928

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe