CID 3039925

D-2,5-dimethyl-1-(3-(dimethylamino)propyl)-4-piperidinol 3,4,5-trimethoxybenzoate 2c4h6o6 h2o

Structural Information

Molecular Formula
C22H36N2O5
SMILES
CC1CC(C(CN1CCCN(C)C)C)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC
InChI
InChI=1S/C22H36N2O5/c1-15-14-24(10-8-9-23(3)4)16(2)11-18(15)29-22(25)17-12-19(26-5)21(28-7)20(13-17)27-6/h12-13,15-16,18H,8-11,14H2,1-7H3
InChIKey
VFDQAHRJZFYGIW-UHFFFAOYSA-N
Compound name
[1-[3-(dimethylamino)propyl]-2,5-dimethylpiperidin-4-yl] 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.26242 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.26970 200.8
[M+Na]+ 431.25164 210.5
[M+NH4]+ 426.29624 205.5
[M+K]+ 447.22558 205.4
[M-H]- 407.25514 203.1
[M+Na-2H]- 429.23709 203.3
[M]+ 408.26187 202.5
[M]- 408.26297 202.5
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.