PubChemLite - Glycinamide, n-(2-benzoyl-4-chlorophenyl)-n-methyl-l-phenylalanyl-, monohydrochloride (C25H24ClN3O3)

Structural Information

Molecular Formula

SMILES

CN(CC(=O)NC(=O)[C@H](CC1=CC=CC=C1)N)C2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3

InChI

InChI=1S/C25H24ClN3O3/c1-29(16-23(30)28-25(32)21(27)14-17-8-4-2-5-9-17)22-13-12-19(26)15-20(22)24(31)18-10-6-3-7-11-18/h2-13,15,21H,14,16,27H2,1H3,(H,28,30,32)/t21-/m0/s1

InChIKey

JQXDIMDMXRKTDZ-NRFANRHFSA-N

Compound name

(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-phenylpropanamide

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]+	450.15788	209.1
[M+Na]+	472.13982	211.6
[M-H]-	448.14332	218.6
[M+NH4]+	467.18442	217.1
[M+K]+	488.11376	207.1
[M+H-H2O]+	432.14786	199.1
[M+HCOO]-	494.14880	226.7
[M+CH3COO]-	508.16445	240.5
[M+Na-2H]-	470.12527	207.1
[M]+	449.15005	210.6
[M]-	449.15115	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.15788

209.1

[M+Na]+

472.13982

211.6

[M-H]-

448.14332

218.6

[M+NH4]+

467.18442

217.1

[M+K]+

488.11376

207.1

[M+H-H2O]+

432.14786

199.1

[M+HCOO]-

494.14880

226.7

[M+CH3COO]-

508.16445

240.5

[M+Na-2H]-

470.12527

207.1

[M]+

449.15005

210.6

[M]-

449.15115

210.6

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

Glycinamide, n-(2-benzoyl-4-chlorophenyl)-n-methyl-l-phenylalanyl-, monohydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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