PubChemLite - Aurora a inhibitor i (C31H31ClFN7O2)

Structural Information

Molecular Formula

SMILES

CCN1CCN(CC1)C(=O)CC2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5Cl)F

InChI

InChI=1S/C31H31ClFN7O2/c1-2-39-15-17-40(18-16-39)28(41)19-21-7-11-24(12-8-21)36-31-34-20-26(33)29(38-31)35-23-13-9-22(10-14-23)30(42)37-27-6-4-3-5-25(27)32/h3-14,20H,2,15-19H2,1H3,(H,37,42)(H2,34,35,36,38)

InChIKey

AKSIZPIFQAYJGF-UHFFFAOYSA-N

Compound name

N-(2-chlorophenyl)-4-[[2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]-5-fluoropyrimidin-4-yl]amino]benzamide

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]+	588.22848	238.9
[M+Na]+	610.21042	241.4
[M-H]-	586.21392	246.2
[M+NH4]+	605.25502	234.9
[M+K]+	626.18436	232.0
[M+H-H2O]+	570.21846	221.9
[M+HCOO]-	632.21940	247.1
[M+CH3COO]-	646.23505	241.3
[M+Na-2H]-	608.19587	238.2
[M]+	587.22065	235.6
[M]-	587.22175	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.22848

238.9

[M+Na]+

610.21042

241.4

[M-H]-

586.21392

246.2

[M+NH4]+

605.25502

234.9

[M+K]+

626.18436

232.0

[M+H-H2O]+

570.21846

221.9

[M+HCOO]-

632.21940

247.1

[M+CH3COO]-

646.23505

241.3

[M+Na-2H]-

608.19587

238.2

[M]+

587.22065

235.6

[M]-

587.22175

235.6

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

Aurora a inhibitor i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe