CID 1512487

352356-38-8

Structural Information

Molecular Formula

C₁₂H₂₁NO₄

SMILES

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

InChI

InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8(9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9+/m1/s1

InChIKey

QJEQJDJFJWWURK-BDAKNGLRSA-N

Compound name

cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 226
Patents: 243.14706 Da
Monoisotopic Mass: 2.5
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]+	244.154336	156.2
[M+Na]+	266.136278	159.4
[M-H]-	242.139784	157.5
[M+NH4]+	261.180883	172.5
[M+K]+	282.110218	159.0
[M+H-H2O]+	226.144320	150.7
[M+HCOO]-	288.145261	172.7
[M+CH3COO]-	302.160911	191.7
[M+Na-2H]-	264.121726	157.7
[M]+	243.14651142	153.1
[M]-	243.14760858	153.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe