PubChemLite - Z-gly-pro-betana (C25H25N3O4)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N(C1)C(=O)CNC(=O)OCC2=CC=CC=C2)C(=O)NC3=CC4=CC=CC=C4C=C3

InChI

InChI=1S/C25H25N3O4/c29-23(16-26-25(31)32-17-18-7-2-1-3-8-18)28-14-6-11-22(28)24(30)27-21-13-12-19-9-4-5-10-20(19)15-21/h1-5,7-10,12-13,15,22H,6,11,14,16-17H2,(H,26,31)(H,27,30)/t22-/m0/s1

InChIKey

YVMWGYRWDXZYLQ-QFIPXVFZSA-N

Compound name

benzyl N-[2-[(2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate

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]+	432.19178	201.5
[M+Na]+	454.17372	202.9
[M-H]-	430.17722	209.5
[M+NH4]+	449.21832	210.4
[M+K]+	470.14766	198.7
[M+H-H2O]+	414.18176	190.8
[M+HCOO]-	476.18270	220.0
[M+CH3COO]-	490.19835	230.2
[M+Na-2H]-	452.15917	201.5
[M]+	431.18395	199.6
[M]-	431.18505	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.19178

201.5

[M+Na]+

454.17372

202.9

[M-H]-

430.17722

209.5

[M+NH4]+

449.21832

210.4

[M+K]+

470.14766

198.7

[M+H-H2O]+

414.18176

190.8

[M+HCOO]-

476.18270

220.0

[M+CH3COO]-

490.19835

230.2

[M+Na-2H]-

452.15917

201.5

[M]+

431.18395

199.6

[M]-

431.18505

199.6

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

Z-gly-pro-betana

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe