PubChemLite - Bebt-109 (C27H32N8O3)

Structural Information

Molecular Formula

SMILES

CN(C)CCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=CC(=N2)N3C=CC4=C3C=CC(=N4)OC)OC

InChI

InChI=1S/C27H32N8O3/c1-7-25(36)29-19-16-20(23(37-5)17-22(19)34(4)15-14-33(2)3)31-27-28-12-10-24(32-27)35-13-11-18-21(35)8-9-26(30-18)38-6/h7-13,16-17H,1,14-15H2,2-6H3,(H,29,36)(H,28,31,32)

InChIKey

HLHLCZJZIOARRT-UHFFFAOYSA-N

Compound name

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxypyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]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]+	517.26705	226.1
[M+Na]+	539.24899	231.5
[M-H]-	515.25249	235.3
[M+NH4]+	534.29359	229.4
[M+K]+	555.22293	227.5
[M+H-H2O]+	499.25703	212.5
[M+HCOO]-	561.25797	248.4
[M+CH3COO]-	575.27362	262.7
[M+Na-2H]-	537.23444	228.1
[M]+	516.25922	233.9
[M]-	516.26032	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.26705

226.1

[M+Na]+

539.24899

231.5

[M-H]-

515.25249

235.3

[M+NH4]+

534.29359

229.4

[M+K]+

555.22293

227.5

[M+H-H2O]+

499.25703

212.5

[M+HCOO]-

561.25797

248.4

[M+CH3COO]-

575.27362

262.7

[M+Na-2H]-

537.23444

228.1

[M]+

516.25922

233.9

[M]-

516.26032

233.9

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

Bebt-109

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe