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]+ 475.20751 211.3
[M+Na]+ 497.18945 213.4
[M-H]- 473.19295 222.4
[M+NH4]+ 492.23405 218.5
[M+K]+ 513.16339 217.8
[M+H-H2O]+ 457.19749 205.3
[M+HCOO]- 519.19843 227.8
[M+CH3COO]- 533.21408 240.9
[M+Na-2H]- 495.17490 215.5
[M]+ 474.19968 222.3
[M]- 474.20078 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.