PubChemLite - Inlexisertib (C26H36F3N7O2)

Structural Information

Molecular Formula

SMILES

CCC1=C(C=CC(=C1)N2CCN(CC2)C)NC3=NC=C(C(=N3)NCCCN4CCOCCC4=O)C(F)(F)F

InChI

InChI=1S/C26H36F3N7O2/c1-3-19-17-20(35-12-10-34(2)11-13-35)5-6-22(19)32-25-31-18-21(26(27,28)29)24(33-25)30-8-4-9-36-14-16-38-15-7-23(36)37/h5-6,17-18H,3-4,7-16H2,1-2H3,(H2,30,31,32,33)

InChIKey

CNBTYICEJGEABG-UHFFFAOYSA-N

Compound name

4-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

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]+	536.29555	227.2
[M+Na]+	558.27749	232.6
[M+NH4]+	553.32209	227.5
[M+K]+	574.25143	228.6
[M-H]-	534.28099	227.7
[M+Na-2H]-	556.26294	229.0
[M]+	535.28772	227.5
[M]-	535.28882	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.29555

227.2

[M+Na]+

558.27749

232.6

[M+NH4]+

553.32209

227.5

[M+K]+

574.25143

228.6

[M-H]-

534.28099

227.7

[M+Na-2H]-

556.26294

229.0

[M]+

535.28772

227.5

[M]-

535.28882

227.5

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

Inlexisertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe