CID 3054791

Carbamic acid, (2-(heptyloxy)phenyl)-, 2-(dimethylamino)cyclohexyl ester, monohydrochloride, trans-

Structural Information

Molecular Formula
C22H36N2O3
SMILES
CCCCCCCOC1=CC=CC=C1NC(=O)O[C@@H]2CCCC[C@H]2N(C)C
InChI
InChI=1S/C22H36N2O3/c1-4-5-6-7-12-17-26-20-15-10-8-13-18(20)23-22(25)27-21-16-11-9-14-19(21)24(2)3/h8,10,13,15,19,21H,4-7,9,11-12,14,16-17H2,1-3H3,(H,23,25)/t19-,21-/m1/s1
InChIKey
ULDXYLJSMSIKIP-TZIWHRDSSA-N
Compound name
[(1R,2R)-2-(dimethylamino)cyclohexyl] N-(2-heptoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.27258 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.279856 196.2
[M+Na]+ 399.261798 196.3
[M-H]- 375.265304 201.9
[M+NH4]+ 394.306403 207.7
[M+K]+ 415.235738 194.3
[M+H-H2O]+ 359.269840 186.4
[M+HCOO]- 421.270781 215.8
[M+CH3COO]- 435.286431 227.5
[M+Na-2H]- 397.247246 194.5
[M]+ 376.27203142 197.1
[M]- 376.27312858 197.1
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.