PubChemLite - Pmid25666693-compound-104 (C20H20ClF4N3O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1(C2=C(C=C(C=N2)[C@@H](CO)O)Cl)F)C(=O)NC3=CC=C(C=C3)C(F)(F)F

InChI

InChI=1S/C20H20ClF4N3O3/c21-15-9-12(16(30)11-29)10-26-17(15)19(22)5-7-28(8-6-19)18(31)27-14-3-1-13(2-4-14)20(23,24)25/h1-4,9-10,16,29-30H,5-8,11H2,(H,27,31)/t16-/m1/s1

InChIKey

DSVBUDHKIZVCPH-MRXNPFEDSA-N

Compound name

4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]pyridin-2-yl]-4-fluoro-N-[4-(trifluoromethyl)phenyl]piperidine-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]+	462.12023	201.2
[M+Na]+	484.10217	207.3
[M-H]-	460.10567	200.0
[M+NH4]+	479.14677	207.8
[M+K]+	500.07611	200.3
[M+H-H2O]+	444.11021	189.0
[M+HCOO]-	506.11115	204.5
[M+CH3COO]-	520.12680	226.8
[M+Na-2H]-	482.08762	200.2
[M]+	461.11240	194.1
[M]-	461.11350	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.12023

201.2

[M+Na]+

484.10217

207.3

[M-H]-

460.10567

200.0

[M+NH4]+

479.14677

207.8

[M+K]+

500.07611

200.3

[M+H-H2O]+

444.11021

189.0

[M+HCOO]-

506.11115

204.5

[M+CH3COO]-

520.12680

226.8

[M+Na-2H]-

482.08762

200.2

[M]+

461.11240

194.1

[M]-

461.11350

194.1

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

Pmid25666693-compound-104

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe