PubChemLite - Alflutinib (C28H31F3N8O2)

Structural Information

Molecular Formula

SMILES

CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(N=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OCC(F)(F)F

InChI

InChI=1S/C28H31F3N8O2/c1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23/h6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35)

InChIKey

GHKOONMJXNWOIW-UHFFFAOYSA-N

Compound name

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]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]+	569.25948	237.4
[M+Na]+	591.24142	243.3
[M-H]-	567.24492	242.7
[M+NH4]+	586.28602	238.7
[M+K]+	607.21536	237.4
[M+H-H2O]+	551.24946	221.7
[M+HCOO]-	613.25040	254.4
[M+CH3COO]-	627.26605	270.5
[M+Na-2H]-	589.22687	238.2
[M]+	568.25165	240.7
[M]-	568.25275	240.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.25948

237.4

[M+Na]+

591.24142

243.3

[M-H]-

567.24492

242.7

[M+NH4]+

586.28602

238.7

[M+K]+

607.21536

237.4

[M+H-H2O]+

551.24946

221.7

[M+HCOO]-

613.25040

254.4

[M+CH3COO]-

627.26605

270.5

[M+Na-2H]-

589.22687

238.2

[M]+

568.25165

240.7

[M]-

568.25275

240.7

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

Alflutinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe