PubChemLite - Methyl-phe-pro-amino-cyclohexylglycine (C22H34N4O2)

Structural Information

Molecular Formula

SMILES

CN[C@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)NCC3CCC(CC3)N

InChI

InChI=1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17?,18?,19-,20+/m1/s1

InChIKey

MDSVGJAUFNXYRR-TUNPWDSISA-N

Compound name

(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

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]+	387.27548	194.9
[M+Na]+	409.25742	192.8
[M-H]-	385.26092	200.5
[M+NH4]+	404.30202	204.5
[M+K]+	425.23136	189.2
[M+H-H2O]+	369.26546	184.7
[M+HCOO]-	431.26640	210.5
[M+CH3COO]-	445.28205	227.1
[M+Na-2H]-	407.24287	189.9
[M]+	386.26765	185.6
[M]-	386.26875	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.27548

194.9

[M+Na]+

409.25742

192.8

[M-H]-

385.26092

200.5

[M+NH4]+

404.30202

204.5

[M+K]+

425.23136

189.2

[M+H-H2O]+

369.26546

184.7

[M+HCOO]-

431.26640

210.5

[M+CH3COO]-

445.28205

227.1

[M+Na-2H]-

407.24287

189.9

[M]+

386.26765

185.6

[M]-

386.26875

185.6

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

Methyl-phe-pro-amino-cyclohexylglycine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe