PubChemLite - L-phenylalanine, n-[(3-carboxyphenyl)methyl]-n-(2,4-dichlorobenzoyl)- (C24H19Cl2NO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H19Cl2NO5/c25-18-9-10-19(20(26)13-18)22(28)27(14-16-7-4-8-17(11-16)23(29)30)21(24(31)32)12-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,29,30)(H,31,32)/t21-/m0/s1

InChIKey

HMVUPXMZPXMEDN-NRFANRHFSA-N

Compound name

3-[[[(1S)-1-carboxy-2-phenylethyl]-(2,4-dichlorobenzoyl)amino]methyl]benzoic 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]+	472.07131	202.5
[M+Na]+	494.05325	207.4
[M-H]-	470.05675	210.1
[M+NH4]+	489.09785	210.1
[M+K]+	510.02719	202.2
[M+H-H2O]+	454.06129	194.9
[M+HCOO]-	516.06223	211.9
[M+CH3COO]-	530.07788	233.2
[M+Na-2H]-	492.03870	199.7
[M]+	471.06348	207.7
[M]-	471.06458	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.07131

202.5

[M+Na]+

494.05325

207.4

[M-H]-

470.05675

210.1

[M+NH4]+

489.09785

210.1

[M+K]+

510.02719

202.2

[M+H-H2O]+

454.06129

194.9

[M+HCOO]-

516.06223

211.9

[M+CH3COO]-

530.07788

233.2

[M+Na-2H]-

492.03870

199.7

[M]+

471.06348

207.7

[M]-

471.06458

207.7

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

L-phenylalanine, n-[(3-carboxyphenyl)methyl]-n-(2,4-dichlorobenzoyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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