PubChemLite - N-({(2s)-1-[(3r)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide (C23H28ClN3O4S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=CC=CC(=C1)C(=O)NC[C@@H]2CCCN2C(=O)C[C@@H](CC3=CC(=CC=C3)Cl)N

InChI

InChI=1S/C23H28ClN3O4S/c1-32(30,31)21-9-3-6-17(13-21)23(29)26-15-20-8-4-10-27(20)22(28)14-19(25)12-16-5-2-7-18(24)11-16/h2-3,5-7,9,11,13,19-20H,4,8,10,12,14-15,25H2,1H3,(H,26,29)/t19-,20+/m1/s1

InChIKey

QRGBOABBMKYMLG-UXHICEINSA-N

Compound name

N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide

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]+	478.15618	213.0
[M+Na]+	500.13812	216.4
[M-H]-	476.14162	220.4
[M+NH4]+	495.18272	221.2
[M+K]+	516.11206	210.6
[M+H-H2O]+	460.14616	205.0
[M+HCOO]-	522.14710	221.2
[M+CH3COO]-	536.16275	235.1
[M+Na-2H]-	498.12357	208.7
[M]+	477.14835	215.2
[M]-	477.14945	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.15618

213.0

[M+Na]+

500.13812

216.4

[M-H]-

476.14162

220.4

[M+NH4]+

495.18272

221.2

[M+K]+

516.11206

210.6

[M+H-H2O]+

460.14616

205.0

[M+HCOO]-

522.14710

221.2

[M+CH3COO]-

536.16275

235.1

[M+Na-2H]-

498.12357

208.7

[M]+

477.14835

215.2

[M]-

477.14945

215.2

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

N-({(2s)-1-[(3r)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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