CID 45026982

1822426-59-4

Structural Information

Molecular Formula

C₁₃H₂₁NO₄

SMILES

CC(C)(C)OC(=O)NC(C1CC2CC2C1)C(=O)O

InChI

InChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-10(11(15)16)9-5-7-4-8(7)6-9/h7-10H,4-6H2,1-3H3,(H,14,17)(H,15,16)

InChIKey

LBQMSXCPACQAHQ-UHFFFAOYSA-N

Compound name

2-(3-bicyclo[3.1.0]hexanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 255.14706 Da
Monoisotopic Mass: 2.1
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]+	256.154336	156.6
[M+Na]+	278.136278	163.0
[M-H]-	254.139784	160.1
[M+NH4]+	273.180883	170.7
[M+K]+	294.110218	160.1
[M+H-H2O]+	238.144320	152.3
[M+HCOO]-	300.145261	173.6
[M+CH3COO]-	314.160911	197.8
[M+Na-2H]-	276.121726	157.9
[M]+	255.14651142	159.5
[M]-	255.14760858	159.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe