PubChemLite - 839706-07-9 (C28H24F3N7O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)N3CC4=CN=C(N=C4N(C3=O)C)NC5=CN=C(C=C5)C

InChI

InChI=1S/C28H24F3N7O2/c1-16-7-9-21(34-25(39)18-5-4-6-20(11-18)28(29,30)31)12-23(16)38-15-19-13-33-26(36-24(19)37(3)27(38)40)35-22-10-8-17(2)32-14-22/h4-14H,15H2,1-3H3,(H,34,39)(H,33,35,36)

InChIKey

SZNYUUZOQHNEKB-UHFFFAOYSA-N

Compound name

N-[4-methyl-3-[1-methyl-7-[(6-methylpyridin-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)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]+	548.20162	239.4
[M+Na]+	570.18356	247.1
[M-H]-	546.18706	242.8
[M+NH4]+	565.22816	237.0
[M+K]+	586.15750	237.1
[M+H-H2O]+	530.19160	221.7
[M+HCOO]-	592.19254	247.3
[M+CH3COO]-	606.20819	242.7
[M+Na-2H]-	568.16901	239.8
[M]+	547.19379	235.0
[M]-	547.19489	235.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.20162

239.4

[M+Na]+

570.18356

247.1

[M-H]-

546.18706

242.8

[M+NH4]+

565.22816

237.0

[M+K]+

586.15750

237.1

[M+H-H2O]+

530.19160

221.7

[M+HCOO]-

592.19254

247.3

[M+CH3COO]-

606.20819

242.7

[M+Na-2H]-

568.16901

239.8

[M]+

547.19379

235.0

[M]-

547.19489

235.0

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

839706-07-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe