CID 37967

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

Structural Information

Molecular Formula
C22H34N2O3
SMILES
CCCCCOC1=CC=C(C=C1)NC(=O)O[C@@H]2CCCCC2N3CCCC3
InChI
InChI=1S/C22H34N2O3/c1-2-3-8-17-26-19-13-11-18(12-14-19)23-22(25)27-21-10-5-4-9-20(21)24-15-6-7-16-24/h11-14,20-21H,2-10,15-17H2,1H3,(H,23,25)/t20?,21-/m1/s1
InChIKey
DWTMSFIDQGVYNQ-BPGUCPLFSA-N
Compound name
[(1R)-2-pyrrolidin-1-ylcyclohexyl] N-(4-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]+ 375.26424 193.7
[M+Na]+ 397.24618 193.4
[M-H]- 373.24968 199.5
[M+NH4]+ 392.29078 204.8
[M+K]+ 413.22012 189.8
[M+H-H2O]+ 357.25422 183.3
[M+HCOO]- 419.25516 209.7
[M+CH3COO]- 433.27081 218.1
[M+Na-2H]- 395.23163 190.3
[M]+ 374.25641 189.8
[M]- 374.25751 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.