PubChemLite - Schembl19767653 (C28H20N8)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1N2C(=NC3=CN=C(N=C32)NC4=CC=C(C=C4)C#N)C5=CC=CC=N5)C)/C=C/C#N

InChI

InChI=1S/C28H20N8/c1-18-14-21(6-5-12-29)15-19(2)25(18)36-26(23-7-3-4-13-31-23)34-24-17-32-28(35-27(24)36)33-22-10-8-20(16-30)9-11-22/h3-11,13-15,17H,1-2H3,(H,32,33,35)/b6-5+

InChIKey

CUBSGTSKYLVEOV-AATRIKPKSA-N

Compound name

4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-pyridin-2-ylpurin-2-yl]amino]benzonitrile

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]+	469.18838	210.7
[M+Na]+	491.17032	220.5
[M-H]-	467.17382	210.5
[M+NH4]+	486.21492	210.8
[M+K]+	507.14426	208.1
[M+H-H2O]+	451.17836	188.0
[M+HCOO]-	513.17930	217.0
[M+CH3COO]-	527.19495	212.0
[M+Na-2H]-	489.15577	208.1
[M]+	468.18055	201.8
[M]-	468.18165	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.18838

210.7

[M+Na]+

491.17032

220.5

[M-H]-

467.17382

210.5

[M+NH4]+

486.21492

210.8

[M+K]+

507.14426

208.1

[M+H-H2O]+

451.17836

188.0

[M+HCOO]-

513.17930

217.0

[M+CH3COO]-

527.19495

212.0

[M+Na-2H]-

489.15577

208.1

[M]+

468.18055

201.8

[M]-

468.18165

201.8

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

Schembl19767653

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe