PubChemLite - Tak-960 (C27H34F3N7O3)

Structural Information

Molecular Formula

SMILES

CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2F)NC3=NC=C4C(=N3)N(CC(C(=O)N4C)(F)F)C5CCCC5)OC

InChI

InChI=1S/C27H34F3N7O3/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34)

InChIKey

GWRSATNRNFYMDI-UHFFFAOYSA-N

Compound name

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)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]+	562.27478	225.1
[M+Na]+	584.25672	229.9
[M+NH4]+	579.30132	226.8
[M+K]+	600.23066	226.7
[M-H]-	560.26022	224.7
[M+Na-2H]-	582.24217	226.6
[M]+	561.26695	225.1
[M]-	561.26805	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.27478

225.1

[M+Na]+

584.25672

229.9

[M+NH4]+

579.30132

226.8

[M+K]+

600.23066

226.7

[M-H]-

560.26022

224.7

[M+Na-2H]-

582.24217

226.6

[M]+

561.26695

225.1

[M]-

561.26805

225.1

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

Tak-960

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe