CID 52263

Benzoic acid, 2,5-dimethoxy-4-(4-piperonylpiperazin-1-yl-carbonyl)-, ethyl ester, methanesulfonate

Structural Information

Molecular Formula
C24H28N2O7
SMILES
CCOC(=O)C1=C(C=C(C(=C1)OC)C(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)OC
InChI
InChI=1S/C24H28N2O7/c1-4-31-24(28)18-13-20(29-2)17(12-21(18)30-3)23(27)26-9-7-25(8-10-26)14-16-5-6-19-22(11-16)33-15-32-19/h5-6,11-13H,4,7-10,14-15H2,1-3H3
InChIKey
FQFDJGVEJNURKQ-UHFFFAOYSA-N
Compound name
ethyl 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2,5-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.18964 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.19692 208.8
[M+Na]+ 479.17886 212.9
[M-H]- 455.18236 217.3
[M+NH4]+ 474.22346 213.9
[M+K]+ 495.15280 212.9
[M+H-H2O]+ 439.18690 198.3
[M+HCOO]- 501.18784 220.7
[M+CH3COO]- 515.20349 232.6
[M+Na-2H]- 477.16431 206.0
[M]+ 456.18909 213.6
[M]- 456.19019 213.6
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.