CID 16074499

Chembl5187795

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1N2C=NC3=CN=C(N=C32)NC4=CC=C(C=C4)C#N)C)/C=C/C#N

InChI

InChI=1S/C23H17N7/c1-15-10-18(4-3-9-24)11-16(2)21(15)30-14-27-20-13-26-23(29-22(20)30)28-19-7-5-17(12-25)6-8-19/h3-8,10-11,13-14H,1-2H3,(H,26,28,29)/b4-3+

InChIKey

GBIZDABECURRFX-ONEGZZNKSA-N

Compound name

4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]purin-2-yl]amino]benzonitrile

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 9
Patents: 391.15454 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

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]+	392.16182	196.6
[M+Na]+	414.14376	207.0
[M-H]-	390.14726	196.9
[M+NH4]+	409.18836	200.5
[M+K]+	430.11770	196.7
[M+H-H2O]+	374.15180	175.5
[M+HCOO]-	436.15274	204.9
[M+CH3COO]-	450.16839	199.7
[M+Na-2H]-	412.12921	195.2
[M]+	391.15399	188.4
[M]-	391.15509	188.4

Literature stripe

Patent stripe