CID 3049014

Alpha,alpha-bis((3,4-(methylenedioxy)phenoxy)methyl)-1-piperidinebutanol acetate citrate

Structural Information

Molecular Formula
C27H33NO8
SMILES
CC(=O)OC(CCCN1CCCCC1)(COC2=CC3=C(C=C2)OCO3)COC4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C27H33NO8/c1-20(29)36-27(10-5-13-28-11-3-2-4-12-28,16-30-21-6-8-23-25(14-21)34-18-32-23)17-31-22-7-9-24-26(15-22)35-19-33-24/h6-9,14-15H,2-5,10-13,16-19H2,1H3
InChIKey
JRSDYLVVCKUKRW-UHFFFAOYSA-N
Compound name
[1-(1,3-benzodioxol-5-yloxy)-2-(1,3-benzodioxol-5-yloxymethyl)-5-piperidin-1-ylpentan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.2206 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.22788 213.1
[M+Na]+ 522.20982 213.8
[M-H]- 498.21332 223.5
[M+NH4]+ 517.25442 217.1
[M+K]+ 538.18376 216.6
[M+H-H2O]+ 482.21786 206.0
[M+HCOO]- 544.21880 221.9
[M+CH3COO]- 558.23445 236.7
[M+Na-2H]- 520.19527 213.4
[M]+ 499.22005 218.7
[M]- 499.22115 218.7
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.