PubChemLite - Benzoic acid, 2-((8-(trifluoromethyl)-4-quinolinyl)amino)-, 2-oxo-2-((1-(phenylmethyl)-4-piperidinyl)oxy)ethyl ester (C31H28F3N3O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1OC(=O)COC(=O)C2=CC=CC=C2NC3=C4C=CC=C(C4=NC=C3)C(F)(F)F)CC5=CC=CC=C5

InChI

InChI=1S/C31H28F3N3O4/c32-31(33,34)25-11-6-10-23-27(13-16-35-29(23)25)36-26-12-5-4-9-24(26)30(39)40-20-28(38)41-22-14-17-37(18-15-22)19-21-7-2-1-3-8-21/h1-13,16,22H,14-15,17-20H2,(H,35,36)

InChIKey

UPCKDNAOTOCEJO-UHFFFAOYSA-N

Compound name

[2-(1-benzylpiperidin-4-yl)oxy-2-oxoethyl] 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate

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]+	564.21048	235.1
[M+Na]+	586.19242	237.0
[M-H]-	562.19592	239.8
[M+NH4]+	581.23702	234.9
[M+K]+	602.16636	230.2
[M+H-H2O]+	546.20046	218.0
[M+HCOO]-	608.20140	243.3
[M+CH3COO]-	622.21705	252.7
[M+Na-2H]-	584.17787	234.3
[M]+	563.20265	229.5
[M]-	563.20375	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.21048

235.1

[M+Na]+

586.19242

237.0

[M-H]-

562.19592

239.8

[M+NH4]+

581.23702

234.9

[M+K]+

602.16636

230.2

[M+H-H2O]+

546.20046

218.0

[M+HCOO]-

608.20140

243.3

[M+CH3COO]-

622.21705

252.7

[M+Na-2H]-

584.17787

234.3

[M]+

563.20265

229.5

[M]-

563.20375

229.5

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

Benzoic acid, 2-((8-(trifluoromethyl)-4-quinolinyl)amino)-, 2-oxo-2-((1-(phenylmethyl)-4-piperidinyl)oxy)ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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