CID 165948087

2703749-45-3

Structural Information

Molecular Formula

C₁₇H₂₄N₂O₄

SMILES

CC(C)(C)OC(=O)N[C@@H]1CNC[C@H]1C2=CC=C(C=C2)C(=O)OC

InChI

InChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-14-10-18-9-13(14)11-5-7-12(8-6-11)15(20)22-4/h5-8,13-14,18H,9-10H2,1-4H3,(H,19,21)/t13-,14+/m0/s1

InChIKey

SZPPSVTXSGQKCQ-UONOGXRCSA-N

Compound name

methyl 4-[(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 320.1736 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

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]+	321.180876	176.9
[M+Na]+	343.162818	180.7
[M-H]-	319.166324	180.5
[M+NH4]+	338.207423	190.5
[M+K]+	359.136758	178.6
[M+H-H2O]+	303.170860	169.5
[M+HCOO]-	365.171801	194.0
[M+CH3COO]-	379.187451	205.2
[M+Na-2H]-	341.148266	176.5
[M]+	320.17305142	175.9
[M]-	320.17414858	175.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.