PubChemLite - Ro3280 (C27H35F2N7O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H35F2N7O3/c1-34-12-10-18(11-13-34)31-24(37)17-8-9-20(22(14-17)39-3)32-26-30-15-21-23(33-26)36(19-6-4-5-7-19)16-27(28,29)25(38)35(21)2/h8-9,14-15,18-19H,4-7,10-13,16H2,1-3H3,(H,31,37)(H,30,32,33)

InChIKey

DJNZZLZKAXGMMC-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]-3-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]+	544.28418	226.5
[M+Na]+	566.26612	232.2
[M+NH4]+	561.31072	229.1
[M+K]+	582.24006	228.6
[M-H]-	542.26962	227.6
[M+Na-2H]-	564.25157	229.0
[M]+	543.27635	227.1
[M]-	543.27745	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.28418

226.5

[M+Na]+

566.26612

232.2

[M+NH4]+

561.31072

229.1

[M+K]+

582.24006

228.6

[M-H]-

542.26962

227.6

[M+Na-2H]-

564.25157

229.0

[M]+

543.27635

227.1

[M]-

543.27745

227.1

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

Ro3280

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe