PubChemLite - Az5104 (C27H31N7O2)

Structural Information

Molecular Formula

SMILES

CN(C)CCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=CC(=N2)C3=CNC4=CC=CC=C43)OC

InChI

InChI=1S/C27H31N7O2/c1-6-26(35)30-22-15-23(25(36-5)16-24(22)34(4)14-13-33(2)3)32-27-28-12-11-21(31-27)19-17-29-20-10-8-7-9-18(19)20/h6-12,15-17,29H,1,13-14H2,2-5H3,(H,30,35)(H,28,31,32)

InChIKey

IQNVEOMHJHBNHC-UHFFFAOYSA-N

Compound name

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

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]+	486.26122	219.5
[M+Na]+	508.24316	230.9
[M+NH4]+	503.28776	223.7
[M+K]+	524.21710	226.1
[M-H]-	484.24666	225.7
[M+Na-2H]-	506.22861	227.0
[M]+	485.25339	222.5
[M]-	485.25449	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.26122

219.5

[M+Na]+

508.24316

230.9

[M+NH4]+

503.28776

223.7

[M+K]+

524.21710

226.1

[M-H]-

484.24666

225.7

[M+Na-2H]-

506.22861

227.0

[M]+

485.25339

222.5

[M]-

485.25449

222.5

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

Az5104

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe