PubChemLite - Ave-2865 (C20H17ClF3N3O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C(=O)O)C2=C(C=C(C=C2)F)NC(=O)NC(=O)C3=CC(=C(C=C3Cl)F)F

InChI

InChI=1S/C20H17ClF3N3O4/c21-13-9-15(24)14(23)8-12(13)18(28)26-20(31)25-16-7-11(22)1-2-17(16)27-5-3-10(4-6-27)19(29)30/h1-2,7-10H,3-6H2,(H,29,30)(H2,25,26,28,31)

InChIKey

KAJJGOCSAXKXBD-UHFFFAOYSA-N

Compound name

1-[2-[(2-chloro-4,5-difluorobenzoyl)carbamoylamino]-4-fluorophenyl]piperidine-4-carboxylic acid

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]+	456.09325	200.4
[M+Na]+	478.07519	206.6
[M-H]-	454.07869	203.5
[M+NH4]+	473.11979	207.1
[M+K]+	494.04913	200.4
[M+H-H2O]+	438.08323	189.0
[M+HCOO]-	500.08417	209.8
[M+CH3COO]-	514.09982	233.6
[M+Na-2H]-	476.06064	196.0
[M]+	455.08542	195.7
[M]-	455.08652	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.09325

200.4

[M+Na]+

478.07519

206.6

[M-H]-

454.07869

203.5

[M+NH4]+

473.11979

207.1

[M+K]+

494.04913

200.4

[M+H-H2O]+

438.08323

189.0

[M+HCOO]-

500.08417

209.8

[M+CH3COO]-

514.09982

233.6

[M+Na-2H]-

476.06064

196.0

[M]+

455.08542

195.7

[M]-

455.08652

195.7

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

Ave-2865

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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