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 215.1
[M+Na]+ 537.22072 214.8
[M-H]- 513.22422 225.4
[M+NH4]+ 532.26532 218.2
[M+K]+ 553.19466 217.7
[M+H-H2O]+ 497.22876 207.6
[M+HCOO]- 559.22970 224.8
[M+CH3COO]- 573.24535 241.4
[M+Na-2H]- 535.20617 216.5
[M]+ 514.23095 220.1
[M]- 514.23205 220.1
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.