PubChemLite - Pmid25666693-compound-105 (C20H18Cl2F3N3O3)

Structural Information

Molecular Formula

SMILES

C1CN(CC=C1C2=C(C=C(C=N2)[C@@H](CO)O)Cl)C(=O)NC3=CC(=C(C=C3)C(F)(F)F)Cl

InChI

InChI=1S/C20H18Cl2F3N3O3/c21-15-8-13(1-2-14(15)20(23,24)25)27-19(31)28-5-3-11(4-6-28)18-16(22)7-12(9-26-18)17(30)10-29/h1-3,7-9,17,29-30H,4-6,10H2,(H,27,31)/t17-/m1/s1

InChIKey

CJDYNMVVGNTWLD-QGZVFWFLSA-N

Compound name

4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]pyridin-2-yl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-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]+	476.07500	201.1
[M+Na]+	498.05694	208.2
[M-H]-	474.06044	201.1
[M+NH4]+	493.10154	206.1
[M+K]+	514.03088	200.3
[M+H-H2O]+	458.06498	189.9
[M+HCOO]-	520.06592	202.0
[M+CH3COO]-	534.08157	229.4
[M+Na-2H]-	496.04239	199.1
[M]+	475.06717	198.2
[M]-	475.06827	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.07500

201.1

[M+Na]+

498.05694

208.2

[M-H]-

474.06044

201.1

[M+NH4]+

493.10154

206.1

[M+K]+

514.03088

200.3

[M+H-H2O]+

458.06498

189.9

[M+HCOO]-

520.06592

202.0

[M+CH3COO]-

534.08157

229.4

[M+Na-2H]-

496.04239

199.1

[M]+

475.06717

198.2

[M]-

475.06827

198.2

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

Pmid25666693-compound-105

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe