PubChemLite - Oicr-9429 (C29H32F3N5O3)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=C(C=C(C=C2)C3=CC=CC(=C3)CN4CCOCC4)NC(=O)C5=CNC(=O)C=C5C(F)(F)F

InChI

InChI=1S/C29H32F3N5O3/c1-35-7-9-37(10-8-35)26-6-5-22(21-4-2-3-20(15-21)19-36-11-13-40-14-12-36)16-25(26)34-28(39)23-18-33-27(38)17-24(23)29(30,31)32/h2-6,15-18H,7-14,19H2,1H3,(H,33,38)(H,34,39)

InChIKey

DJOVLOYCGXNVPI-UHFFFAOYSA-N

Compound name

N-[2-(4-methylpiperazin-1-yl)-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

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]+	556.25298	238.2
[M+Na]+	578.23492	240.4
[M-H]-	554.23842	242.0
[M+NH4]+	573.27952	233.1
[M+K]+	594.20886	232.3
[M+H-H2O]+	538.24296	220.1
[M+HCOO]-	600.24390	240.2
[M+CH3COO]-	614.25955	239.5
[M+Na-2H]-	576.22037	234.0
[M]+	555.24515	226.8
[M]-	555.24625	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.25298

238.2

[M+Na]+

578.23492

240.4

[M-H]-

554.23842

242.0

[M+NH4]+

573.27952

233.1

[M+K]+

594.20886

232.3

[M+H-H2O]+

538.24296

220.1

[M+HCOO]-

600.24390

240.2

[M+CH3COO]-

614.25955

239.5

[M+Na-2H]-

576.22037

234.0

[M]+

555.24515

226.8

[M]-

555.24625

226.8

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

Oicr-9429

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe