PubChemLite - (3s,4r)-3-[1-acetamido-2-[benzyl(ethyl)amino]-2-oxo-ethyl]-4-guanidino-pyrrolidine-1-carboxylic acid (C19H28N6O4)

Structural Information

Molecular Formula

SMILES

CCN(CC1=CC=CC=C1)C(=O)C([C@H]2CN(C[C@@H]2N=C(N)N)C(=O)O)NC(=O)C

InChI

InChI=1S/C19H28N6O4/c1-3-24(9-13-7-5-4-6-8-13)17(27)16(22-12(2)26)14-10-25(19(28)29)11-15(14)23-18(20)21/h4-8,14-16H,3,9-11H2,1-2H3,(H,22,26)(H,28,29)(H4,20,21,23)/t14-,15-,16?/m0/s1

InChIKey

GKUMVOPSMYSODT-KSCSMHSMSA-N

Compound name

(3R,4R)-3-[1-acetamido-2-[benzyl(ethyl)amino]-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]+	405.22448	196.3
[M+Na]+	427.20642	195.5
[M-H]-	403.20992	201.4
[M+NH4]+	422.25102	205.2
[M+K]+	443.18036	195.9
[M+H-H2O]+	387.21446	186.5
[M+HCOO]-	449.21540	216.6
[M+CH3COO]-	463.23105	238.4
[M+Na-2H]-	425.19187	191.0
[M]+	404.21665	191.6
[M]-	404.21775	191.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.22448

196.3

[M+Na]+

427.20642

195.5

[M-H]-

403.20992

201.4

[M+NH4]+

422.25102

205.2

[M+K]+

443.18036

195.9

[M+H-H2O]+

387.21446

186.5

[M+HCOO]-

449.21540

216.6

[M+CH3COO]-

463.23105

238.4

[M+Na-2H]-

425.19187

191.0

[M]+

404.21665

191.6

[M]-

404.21775

191.6

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-[benzyl(ethyl)amino]-2-oxo-ethyl]-4-guanidino-pyrrolidine-1-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe