CID 58499

2,6-dimethylcarbanilic acid 2-hydroxy-3-piperidinopropyl ester carbanilate hydrochloride

Structural Information

Molecular Formula
C24H31N3O4
SMILES
CC1=C(C(=CC=C1)C)NC(=O)OCC(CN2CCCCC2)OC(=O)NC3=CC=CC=C3
InChI
InChI=1S/C24H31N3O4/c1-18-10-9-11-19(2)22(18)26-23(28)30-17-21(16-27-14-7-4-8-15-27)31-24(29)25-20-12-5-3-6-13-20/h3,5-6,9-13,21H,4,7-8,14-17H2,1-2H3,(H,25,29)(H,26,28)
InChIKey
OEIRJLAVNIVWJI-UHFFFAOYSA-N
Compound name
[2-(phenylcarbamoyloxy)-3-piperidin-1-ylpropyl] N-(2,6-dimethylphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.23145 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.23873 203.6
[M+Na]+ 448.22067 203.3
[M-H]- 424.22417 209.9
[M+NH4]+ 443.26527 210.2
[M+K]+ 464.19461 200.3
[M+H-H2O]+ 408.22871 192.0
[M+HCOO]- 470.22965 220.4
[M+CH3COO]- 484.24530 230.8
[M+Na-2H]- 446.20612 202.5
[M]+ 425.23090 201.1
[M]- 425.23200 201.1
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.