CID 3049016

1-piperidinebutanol, alpha,alpha-bis((3,4-(methylenedioxy)phenoxy)methyl)-, methylcarbamate (ester), citrate

Structural Information

Molecular Formula
C27H34N2O8
SMILES
CNC(=O)OC(CCCN1CCCCC1)(COC2=CC3=C(C=C2)OCO3)COC4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C27H34N2O8/c1-28-26(30)37-27(10-5-13-29-11-3-2-4-12-29,16-31-20-6-8-22-24(14-20)35-18-33-22)17-32-21-7-9-23-25(15-21)36-19-34-23/h6-9,14-15H,2-5,10-13,16-19H2,1H3,(H,28,30)
InChIKey
QZZNSRFFYYSOPH-UHFFFAOYSA-N
Compound name
[1-(1,3-benzodioxol-5-yloxy)-2-(1,3-benzodioxol-5-yloxymethyl)-5-piperidin-1-ylpentan-2-yl] N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.2315 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.23878 220.0
[M+Na]+ 537.22072 227.4
[M+NH4]+ 532.26532 224.1
[M+K]+ 553.19466 228.0
[M-H]- 513.22422 227.6
[M+Na-2H]- 535.20617 219.9
[M]+ 514.23095 222.9
[M]- 514.23205 222.9
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.