PubChemLite - Schembl19767650 (C29H21N7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H21N7/c1-19-15-22(7-6-14-30)16-20(2)26(19)36-27(23-8-4-3-5-9-23)34-25-18-32-29(35-28(25)36)33-24-12-10-21(17-31)11-13-24/h3-13,15-16,18H,1-2H3,(H,32,33,35)/b7-6+

InChIKey

DQDYGIPSZGRCPW-VOTSOKGWSA-N

Compound name

4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-phenylpurin-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]+	468.19313	214.6
[M+Na]+	490.17507	224.9
[M-H]-	466.17857	215.7
[M+NH4]+	485.21967	215.9
[M+K]+	506.14901	212.0
[M+H-H2O]+	450.18311	192.5
[M+HCOO]-	512.18405	221.9
[M+CH3COO]-	526.19970	216.2
[M+Na-2H]-	488.16052	211.6
[M]+	467.18530	205.9
[M]-	467.18640	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.19313

214.6

[M+Na]+

490.17507

224.9

[M-H]-

466.17857

215.7

[M+NH4]+

485.21967

215.9

[M+K]+

506.14901

212.0

[M+H-H2O]+

450.18311

192.5

[M+HCOO]-

512.18405

221.9

[M+CH3COO]-

526.19970

216.2

[M+Na-2H]-

488.16052

211.6

[M]+

467.18530

205.9

[M]-

467.18640

205.9

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

Schembl19767650

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe