PubChemLite - Chembl192409 (C23H23BrFNO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H23BrFNO4/c24-19-14-17(25)8-11-21(19)30-18-9-5-16(6-10-18)13-20(23(28)29)26-22(27)12-7-15-3-1-2-4-15/h5-6,8-11,13-15H,1-4,7,12H2,(H,26,27)(H,28,29)/b20-13-

InChIKey

KHHOSDMRAPHTHA-MOSHPQCFSA-N

Compound name

(Z)-3-[4-(2-bromo-4-fluorophenoxy)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]+	476.08672	209.6
[M+Na]+	498.06866	214.7
[M-H]-	474.07216	217.7
[M+NH4]+	493.11326	221.1
[M+K]+	514.04260	202.1
[M+H-H2O]+	458.07670	205.9
[M+HCOO]-	520.07764	224.3
[M+CH3COO]-	534.09329	228.4
[M+Na-2H]-	496.05411	205.4
[M]+	475.07889	224.6
[M]-	475.07999	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.08672

209.6

[M+Na]+

498.06866

214.7

[M-H]-

474.07216

217.7

[M+NH4]+

493.11326

221.1

[M+K]+

514.04260

202.1

[M+H-H2O]+

458.07670

205.9

[M+HCOO]-

520.07764

224.3

[M+CH3COO]-

534.09329

228.4

[M+Na-2H]-

496.05411

205.4

[M]+

475.07889

224.6

[M]-

475.07999

224.6

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

Chembl192409

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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