CID 3087323

Carbamic acid, (3-(heptyloxy)phenyl)-, 2-(1-piperidinyl)-1-(1-piperidinylmethyl)ethyl ester, dihydrochloride

Structural Information

Molecular Formula
C27H45N3O3
SMILES
CCCCCCCOC1=CC=CC(=C1)NC(=O)OC(CN2CCCCC2)CN3CCCCC3
InChI
InChI=1S/C27H45N3O3/c1-2-3-4-5-12-20-32-25-15-13-14-24(21-25)28-27(31)33-26(22-29-16-8-6-9-17-29)23-30-18-10-7-11-19-30/h13-15,21,26H,2-12,16-20,22-23H2,1H3,(H,28,31)
InChIKey
VZPQKRWFMVMLSI-UHFFFAOYSA-N
Compound name
1,3-di(piperidin-1-yl)propan-2-yl N-(3-heptoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.3461 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.35338 217.4
[M+Na]+ 482.33532 212.6
[M-H]- 458.33882 219.7
[M+NH4]+ 477.37992 221.0
[M+K]+ 498.30926 208.3
[M+H-H2O]+ 442.34336 204.2
[M+HCOO]- 504.34430 227.0
[M+CH3COO]- 518.35995 235.6
[M+Na-2H]- 480.32077 213.0
[M]+ 459.34555 212.3
[M]- 459.34665 212.3
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.