PubChemLite - (3s,4s,5r)-5-(acetamidomethyl)-4-amino-1-[ethyl(isopropyl)carbamoyl]pyrrolidine-3-carboxylic acid (C14H26N4O4)

Structural Information

Molecular Formula

SMILES

CCN(C(C)C)C(=O)N1C[C@@H]([C@@H]([C@H]1CNC(=O)C)N)C(=O)O

InChI

InChI=1S/C14H26N4O4/c1-5-17(8(2)3)14(22)18-7-10(13(20)21)12(15)11(18)6-16-9(4)19/h8,10-12H,5-7,15H2,1-4H3,(H,16,19)(H,20,21)/t10-,11+,12-/m0/s1

InChIKey

VMIVSKYTLYPRNN-TUAOUCFPSA-N

Compound name

(3S,4S,5R)-5-(acetamidomethyl)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic 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]+	315.20268	176.6
[M+Na]+	337.18462	179.2
[M-H]-	313.18812	178.1
[M+NH4]+	332.22922	190.4
[M+K]+	353.15856	179.7
[M+H-H2O]+	297.19266	169.3
[M+HCOO]-	359.19360	194.9
[M+CH3COO]-	373.20925	216.7
[M+Na-2H]-	335.17007	170.6
[M]+	314.19485	174.7
[M]-	314.19595	174.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.20268

176.6

[M+Na]+

337.18462

179.2

[M-H]-

313.18812

178.1

[M+NH4]+

332.22922

190.4

[M+K]+

353.15856

179.7

[M+H-H2O]+

297.19266

169.3

[M+HCOO]-

359.19360

194.9

[M+CH3COO]-

373.20925

216.7

[M+Na-2H]-

335.17007

170.6

[M]+

314.19485

174.7

[M]-

314.19595

174.7

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

(3s,4s,5r)-5-(acetamidomethyl)-4-amino-1-[ethyl(isopropyl)carbamoyl]pyrrolidine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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