CID 37940

M-butoxycarbanilic acid trans-2-(1-pyrrolidinyl)cyclohexyl ester hydrochloride

Structural Information

Molecular Formula
C21H32N2O3
SMILES
CCCCOC1=CC=CC(=C1)NC(=O)O[C@H]2CCCC[C@@H]2N3CCCC3
InChI
InChI=1S/C21H32N2O3/c1-2-3-15-25-18-10-8-9-17(16-18)22-21(24)26-20-12-5-4-11-19(20)23-13-6-7-14-23/h8-10,16,19-20H,2-7,11-15H2,1H3,(H,22,24)/t19-,20-/m0/s1
InChIKey
DQHBNAMIKWDXCH-PMACEKPBSA-N
Compound name
[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl] N-(3-butoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.2413 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.24858 191.5
[M+Na]+ 383.23052 199.7
[M+NH4]+ 378.27512 198.1
[M+K]+ 399.20446 194.6
[M-H]- 359.23402 195.8
[M+Na-2H]- 381.21597 196.1
[M]+ 360.24075 193.4
[M]- 360.24185 193.4
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.