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 200.7
[M+Na]+ 431.25164 205.0
[M-H]- 407.25514 206.6
[M+NH4]+ 426.29624 211.0
[M+K]+ 447.22558 204.5
[M+H-H2O]+ 391.25968 191.1
[M+HCOO]- 453.26062 218.3
[M+CH3COO]- 467.27627 235.0
[M+Na-2H]- 429.23709 196.5
[M]+ 408.26187 207.6
[M]- 408.26297 207.6
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.