CID 3032950

O-pentyloxycarbanilic acid trans-2-(1-pyrrolidinyl)cyclohexyl ester hydrochloride

Structural Information

Molecular Formula
C22H34N2O3
SMILES
CCCCCOC1=CC=CC=C1NC(=O)O[C@@H]2CCCC[C@H]2N3CCCC3
InChI
InChI=1S/C22H34N2O3/c1-2-3-10-17-26-20-13-6-4-11-18(20)23-22(25)27-21-14-7-5-12-19(21)24-15-8-9-16-24/h4,6,11,13,19,21H,2-3,5,7-10,12,14-17H2,1H3,(H,23,25)/t19-,21-/m1/s1
InChIKey
NJHZIFUEQNKUDL-TZIWHRDSSA-N
Compound name
[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl] N-(2-pentoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.25696 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.264236 193.7
[M+Na]+ 397.246178 193.4
[M-H]- 373.249684 199.5
[M+NH4]+ 392.290783 204.8
[M+K]+ 413.220118 189.8
[M+H-H2O]+ 357.254220 183.3
[M+HCOO]- 419.255161 209.7
[M+CH3COO]- 433.270811 218.1
[M+Na-2H]- 395.231626 190.3
[M]+ 374.25641142 189.8
[M]- 374.25750858 189.8
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.