PubChemLite - (2s)-2-[(2,4-dichloro-benzoyl)-(3-trifluoromethyl-benzyl)-amino]-3-phenyl-propionic acid (C24H18Cl2F3NO3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)O)N(CC2=CC(=CC=C2)C(F)(F)F)C(=O)C3=C(C=C(C=C3)Cl)Cl

InChI

InChI=1S/C24H18Cl2F3NO3/c25-18-9-10-19(20(26)13-18)22(31)30(14-16-7-4-8-17(11-16)24(27,28)29)21(23(32)33)12-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,32,33)/t21-/m0/s1

InChIKey

LAJJKGIZTCCOHY-NRFANRHFSA-N

Compound name

(2S)-2-[(2,4-dichlorobenzoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylpropanoic 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]+	496.06886	206.9
[M+Na]+	518.05080	213.4
[M-H]-	494.05430	211.8
[M+NH4]+	513.09540	214.5
[M+K]+	534.02474	206.3
[M+H-H2O]+	478.05884	196.3
[M+HCOO]-	540.05978	213.3
[M+CH3COO]-	554.07543	238.2
[M+Na-2H]-	516.03625	204.4
[M]+	495.06103	208.7
[M]-	495.06213	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.06886

206.9

[M+Na]+

518.05080

213.4

[M-H]-

494.05430

211.8

[M+NH4]+

513.09540

214.5

[M+K]+

534.02474

206.3

[M+H-H2O]+

478.05884

196.3

[M+HCOO]-

540.05978

213.3

[M+CH3COO]-

554.07543

238.2

[M+Na-2H]-

516.03625

204.4

[M]+

495.06103

208.7

[M]-

495.06213

208.7

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

(2s)-2-[(2,4-dichloro-benzoyl)-(3-trifluoromethyl-benzyl)-amino]-3-phenyl-propionic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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