CID 47324

1-butanol, 4-dimethylamino-1,1-bis((3,4-(methylenedioxy)phenoxy)methyl)-, methylcarbamate (ester), citrate

Structural Information

Molecular Formula
C24H30N2O8
SMILES
CNC(=O)OC(CCCN(C)C)(COC1=CC2=C(C=C1)OCO2)COC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C24H30N2O8/c1-25-23(27)34-24(9-4-10-26(2)3,13-28-17-5-7-19-21(11-17)32-15-30-19)14-29-18-6-8-20-22(12-18)33-16-31-20/h5-8,11-12H,4,9-10,13-16H2,1-3H3,(H,25,27)
InChIKey
ZBBYEUJQTRVHNR-UHFFFAOYSA-N
Compound name
[1-(1,3-benzodioxol-5-yloxy)-2-(1,3-benzodioxol-5-yloxymethyl)-5-(dimethylamino)pentan-2-yl] N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.20023 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.207506 211.3
[M+Na]+ 497.189448 213.4
[M-H]- 473.192954 222.4
[M+NH4]+ 492.234053 218.5
[M+K]+ 513.163388 217.8
[M+H-H2O]+ 457.197490 205.3
[M+HCOO]- 519.198431 227.8
[M+CH3COO]- 533.214081 240.9
[M+Na-2H]- 495.174896 215.5
[M]+ 474.19968142 222.3
[M]- 474.20077858 222.3
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.