CID 37953

M-pentyloxycarbanilic acid trans-2-piperidinocyclohexyl ester hydrochloride

Structural Information

Molecular Formula
C23H36N2O3
SMILES
CCCCCOC1=CC=CC(=C1)NC(=O)OC2CCCC[C@H]2N3CCCCC3
InChI
InChI=1S/C23H36N2O3/c1-2-3-9-17-27-20-12-10-11-19(18-20)24-23(26)28-22-14-6-5-13-21(22)25-15-7-4-8-16-25/h10-12,18,21-22H,2-9,13-17H2,1H3,(H,24,26)/t21-,22?/m1/s1
InChIKey
DQBPIPSULOSWMS-ZMFCMNQTSA-N
Compound name
[(2R)-2-piperidin-1-ylcyclohexyl] N-(3-pentoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.27258 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.27986 197.7
[M+Na]+ 411.26180 196.1
[M-H]- 387.26530 202.7
[M+NH4]+ 406.30640 206.2
[M+K]+ 427.23574 192.3
[M+H-H2O]+ 371.26984 186.4
[M+HCOO]- 433.27078 211.1
[M+CH3COO]- 447.28643 221.8
[M+Na-2H]- 409.24725 195.5
[M]+ 388.27203 191.9
[M]- 388.27313 191.9
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.