PubChemLite - 1421373-98-9 (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	218.4
[M+Na]+	508.24316	223.0
[M-H]-	484.24666	227.2
[M+NH4]+	503.28776	223.6
[M+K]+	524.21710	217.8
[M+H-H2O]+	468.25120	205.7
[M+HCOO]-	530.25214	240.6
[M+CH3COO]-	544.26779	254.7
[M+Na-2H]-	506.22861	220.4
[M]+	485.25339	222.4
[M]-	485.25449	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.26122

218.4

[M+Na]+

508.24316

223.0

[M-H]-

484.24666

227.2

[M+NH4]+

503.28776

223.6

[M+K]+

524.21710

217.8

[M+H-H2O]+

468.25120

205.7

[M+HCOO]-

530.25214

240.6

[M+CH3COO]-

544.26779

254.7

[M+Na-2H]-

506.22861

220.4

[M]+

485.25339

222.4

[M]-

485.25449

222.4

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

1421373-98-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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