CID 3075973

Ethyl 1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinecarboxylate

Structural Information

Molecular Formula
C27H34N2O10
SMILES
CCOC(=O)C1CN(CCN1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C27H34N2O10/c1-8-39-27(32)18-15-28(25(30)16-11-19(33-2)23(37-6)20(12-16)34-3)9-10-29(18)26(31)17-13-21(35-4)24(38-7)22(14-17)36-5/h11-14,18H,8-10,15H2,1-7H3
InChIKey
BPZOLCZBCCYTOD-UHFFFAOYSA-N
Compound name
ethyl 1,4-bis(3,4,5-trimethoxybenzoyl)piperazine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

546.2214 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.22868 224.5
[M+Na]+ 569.21062 228.3
[M-H]- 545.21412 231.1
[M+NH4]+ 564.25522 226.1
[M+K]+ 585.18456 229.5
[M+H-H2O]+ 529.21866 212.5
[M+HCOO]- 591.21960 237.7
[M+CH3COO]- 605.23525 252.8
[M+Na-2H]- 567.19607 218.4
[M]+ 546.22085 235.2
[M]- 546.22195 235.2
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

patents stripe