CID 108138

Trapencaine

Structural Information

Molecular Formula
C22H34N2O3
SMILES
CCCCCOC1=CC=CC(=C1)NC(=O)O[C@@H]2CCCC[C@H]2N3CCCC3
InChI
InChI=1S/C22H34N2O3/c1-2-3-8-16-26-19-11-9-10-18(17-19)23-22(25)27-21-13-5-4-12-20(21)24-14-6-7-15-24/h9-11,17,20-21H,2-8,12-16H2,1H3,(H,23,25)/t20-,21-/m1/s1
InChIKey
HVYGHQWGUABUST-NHCUHLMSSA-N
Compound name
[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl] N-(3-pentoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

64
References

86
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 195.9
[M+Na]+ 397.24618 203.9
[M+NH4]+ 392.29078 202.3
[M+K]+ 413.22012 198.5
[M-H]- 373.24968 200.1
[M+Na-2H]- 395.23163 200.2
[M]+ 374.25641 197.8
[M]- 374.25751 197.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe