PubChemLite - Chembl192112 (C24H25F3N2O4)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)CCC(=O)N/C(=C\C2=CC=C(C=C2)OC3=C(C=C(C=C3)N)C(F)(F)F)/C(=O)O

InChI

InChI=1S/C24H25F3N2O4/c25-24(26,27)19-14-17(28)8-11-21(19)33-18-9-5-16(6-10-18)13-20(23(31)32)29-22(30)12-7-15-3-1-2-4-15/h5-6,8-11,13-15H,1-4,7,12,28H2,(H,29,30)(H,31,32)/b20-13-

InChIKey

JJPVVTHIKUZJTK-MOSHPQCFSA-N

Compound name

(Z)-3-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoic 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]+	463.18392	207.4
[M+Na]+	485.16586	209.3
[M-H]-	461.16936	210.4
[M+NH4]+	480.21046	215.0
[M+K]+	501.13980	204.1
[M+H-H2O]+	445.17390	196.2
[M+HCOO]-	507.17484	221.0
[M+CH3COO]-	521.19049	234.3
[M+Na-2H]-	483.15131	202.0
[M]+	462.17609	200.1
[M]-	462.17719	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.18392

207.4

[M+Na]+

485.16586

209.3

[M-H]-

461.16936

210.4

[M+NH4]+

480.21046

215.0

[M+K]+

501.13980

204.1

[M+H-H2O]+

445.17390

196.2

[M+HCOO]-

507.17484

221.0

[M+CH3COO]-

521.19049

234.3

[M+Na-2H]-

483.15131

202.0

[M]+

462.17609

200.1

[M]-

462.17719

200.1

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

Chembl192112

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe