PubChemLite - Debio 0617b (C28H23ClF3N7O2)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=CC=C(C=C1)NC2=NC=C3CN(CCC3=N2)C4=C(C=CC(=C4)NC(=O)C5=NC=CC(=C5)C(F)(F)F)Cl

InChI

InChI=1S/C28H23ClF3N7O2/c1-33-25(40)16-2-4-19(5-3-16)37-27-35-14-17-15-39(11-9-22(17)38-27)24-13-20(6-7-21(24)29)36-26(41)23-12-18(8-10-34-23)28(30,31)32/h2-8,10,12-14H,9,11,15H2,1H3,(H,33,40)(H,36,41)(H,35,37,38)

InChIKey

FLJSOYXRJCMRAE-UHFFFAOYSA-N

Compound name

N-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-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]+	582.16268	234.0
[M+Na]+	604.14462	239.7
[M-H]-	580.14812	237.8
[M+NH4]+	599.18922	232.0
[M+K]+	620.11856	230.4
[M+H-H2O]+	564.15266	217.3
[M+HCOO]-	626.15360	239.6
[M+CH3COO]-	640.16925	237.1
[M+Na-2H]-	602.13007	236.4
[M]+	581.15485	230.3
[M]-	581.15595	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.16268

234.0

[M+Na]+

604.14462

239.7

[M-H]-

580.14812

237.8

[M+NH4]+

599.18922

232.0

[M+K]+

620.11856

230.4

[M+H-H2O]+

564.15266

217.3

[M+HCOO]-

626.15360

239.6

[M+CH3COO]-

640.16925

237.1

[M+Na-2H]-

602.13007

236.4

[M]+

581.15485

230.3

[M]-

581.15595

230.3

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

Debio 0617b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe