CID 10839

Cyclomethycaine

Structural Information

Molecular Formula
C22H33NO3
SMILES
CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)OC3CCCCC3
InChI
InChI=1S/C22H33NO3/c1-18-8-5-6-15-23(18)16-7-17-25-22(24)19-11-13-21(14-12-19)26-20-9-3-2-4-10-20/h11-14,18,20H,2-10,15-17H2,1H3
InChIKey
YLRNESBGEGGQBK-UHFFFAOYSA-N
Compound name
3-(2-methylpiperidin-1-yl)propyl 4-cyclohexyloxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

4904
Patents

359.24603 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.25331 190.9
[M+Na]+ 382.23525 190.5
[M-H]- 358.23875 196.2
[M+NH4]+ 377.27985 200.8
[M+K]+ 398.20919 186.9
[M+H-H2O]+ 342.24329 179.9
[M+HCOO]- 404.24423 203.5
[M+CH3COO]- 418.25988 214.4
[M+Na-2H]- 380.22070 188.4
[M]+ 359.24548 185.3
[M]- 359.24658 185.3
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