PubChemLite - Schembl18286963 (C27H26N6)

Structural Information

Molecular Formula

SMILES

CCC1=CC(=CC(=C1N2CCC3=C(N=C(N=C32)NC4=CC=C(C=C4)C#N)C)CC)/C=C/C#N

InChI

InChI=1S/C27H26N6/c1-4-21-15-20(7-6-13-28)16-22(5-2)25(21)33-14-12-24-18(3)30-27(32-26(24)33)31-23-10-8-19(17-29)9-11-23/h6-11,15-16H,4-5,12,14H2,1-3H3,(H,30,31,32)/b7-6+

InChIKey

IFPRDRYQFOJTJT-VOTSOKGWSA-N

Compound name

4-[[7-[4-[(E)-2-cyanoethenyl]-2,6-diethylphenyl]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-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]+	435.22918	205.6
[M+Na]+	457.21112	215.1
[M-H]-	433.21462	207.1
[M+NH4]+	452.25572	209.8
[M+K]+	473.18506	204.0
[M+H-H2O]+	417.21916	185.4
[M+HCOO]-	479.22010	212.8
[M+CH3COO]-	493.23575	208.2
[M+Na-2H]-	455.19657	201.6
[M]+	434.22135	196.9
[M]-	434.22245	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.22918

205.6

[M+Na]+

457.21112

215.1

[M-H]-

433.21462

207.1

[M+NH4]+

452.25572

209.8

[M+K]+

473.18506

204.0

[M+H-H2O]+

417.21916

185.4

[M+HCOO]-

479.22010

212.8

[M+CH3COO]-

493.23575

208.2

[M+Na-2H]-

455.19657

201.6

[M]+

434.22135

196.9

[M]-

434.22245

196.9

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

Schembl18286963

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe