PubChemLite - (3s,4r)-3-[1-acetamido-2-(dipropylamino)-2-oxo-ethyl]-4-guanidino-pyrrolidine-1-carboxylic acid (C16H30N6O4)

Structural Information

Molecular Formula

SMILES

CCCN(CCC)C(=O)C([C@H]1CN(C[C@@H]1N=C(N)N)C(=O)O)NC(=O)C

InChI

InChI=1S/C16H30N6O4/c1-4-6-21(7-5-2)14(24)13(19-10(3)23)11-8-22(16(25)26)9-12(11)20-15(17)18/h11-13H,4-9H2,1-3H3,(H,19,23)(H,25,26)(H4,17,18,20)/t11-,12-,13?/m0/s1

InChIKey

YVXKSOHETNMMMW-VYAYZGMFSA-N

Compound name

(3R,4R)-3-[1-acetamido-2-(dipropylamino)-2-oxoethyl]-4-(diaminomethylideneamino)pyrrolidine-1-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]+	371.24013	190.6
[M+Na]+	393.22207	190.1
[M-H]-	369.22557	192.4
[M+NH4]+	388.26667	201.3
[M+K]+	409.19601	191.4
[M+H-H2O]+	353.23011	181.5
[M+HCOO]-	415.23105	210.3
[M+CH3COO]-	429.24670	233.6
[M+Na-2H]-	391.20752	183.8
[M]+	370.23230	186.9
[M]-	370.23340	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.24013

190.6

[M+Na]+

393.22207

190.1

[M-H]-

369.22557

192.4

[M+NH4]+

388.26667

201.3

[M+K]+

409.19601

191.4

[M+H-H2O]+

353.23011

181.5

[M+HCOO]-

415.23105

210.3

[M+CH3COO]-

429.24670

233.6

[M+Na-2H]-

391.20752

183.8

[M]+

370.23230

186.9

[M]-

370.23340

186.9

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

(3s,4r)-3-[1-acetamido-2-(dipropylamino)-2-oxo-ethyl]-4-guanidino-pyrrolidine-1-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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