CID 178344025

4-((tert-butoxycarbonyl)amino)-1-phenylcyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C18H25NO4
SMILES
CC(C)(C)OC(=O)NC1CCC(CC1)(C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C18H25NO4/c1-17(2,3)23-16(22)19-14-9-11-18(12-10-14,15(20)21)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,19,22)(H,20,21)
InChIKey
QKHOVGQAYQWARX-UHFFFAOYSA-N
Compound name
4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.17834 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.185616 176.2
[M+Na]+ 342.167558 178.9
[M-H]- 318.171064 180.3
[M+NH4]+ 337.212163 190.9
[M+K]+ 358.141498 177.1
[M+H-H2O]+ 302.175600 169.6
[M+HCOO]- 364.176541 192.1
[M+CH3COO]- 378.192191 205.1
[M+Na-2H]- 340.153006 178.5
[M]+ 319.17779142 173.0
[M]- 319.17888858 173.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.