PubChemLite - Befotertinib (C29H32F3N7O2)

Structural Information

Molecular Formula

SMILES

CN(C)CCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=CC(=N2)C3=CN(C4=CC=CC=C43)CC(F)(F)F)OC

InChI

InChI=1S/C29H32F3N7O2/c1-6-27(40)34-22-15-23(26(41-5)16-25(22)38(4)14-13-37(2)3)36-28-33-12-11-21(35-28)20-17-39(18-29(30,31)32)24-10-8-7-9-19(20)24/h6-12,15-17H,1,13-14,18H2,2-5H3,(H,34,40)(H,33,35,36)

InChIKey

USOCZVZOXKTJTI-UHFFFAOYSA-N

Compound name

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-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]+	568.26424	226.3
[M+Na]+	590.24618	233.9
[M+NH4]+	585.29078	227.6
[M+K]+	606.22012	230.6
[M-H]-	566.24968	227.2
[M+Na-2H]-	588.23163	231.0
[M]+	567.25641	227.1
[M]-	567.25751	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.26424

226.3

[M+Na]+

590.24618

233.9

[M+NH4]+

585.29078

227.6

[M+K]+

606.22012

230.6

[M-H]-

566.24968

227.2

[M+Na-2H]-

588.23163

231.0

[M]+

567.25641

227.1

[M]-

567.25751

227.1

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

Befotertinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe