CID 3013159

2-piperazinemethanol, 1,4-bis(3,4,5-trimethoxybenzoyl)-, propanoate (ester)

Structural Information

Molecular Formula
C28H36N2O10
SMILES
CCC(=O)OCC1CN(CCN1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C28H36N2O10/c1-8-24(31)40-16-19-15-29(27(32)17-11-20(34-2)25(38-6)21(12-17)35-3)9-10-30(19)28(33)18-13-22(36-4)26(39-7)23(14-18)37-5/h11-14,19H,8-10,15-16H2,1-7H3
InChIKey
JLMHSWNOVRJMBK-UHFFFAOYSA-N
Compound name
[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.237 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.24428 228.8
[M+Na]+ 583.22622 232.1
[M-H]- 559.22972 235.2
[M+NH4]+ 578.27082 229.8
[M+K]+ 599.20016 233.1
[M+H-H2O]+ 543.23426 216.6
[M+HCOO]- 605.23520 241.6
[M+CH3COO]- 619.25085 255.5
[M+Na-2H]- 581.21167 222.3
[M]+ 560.23645 239.8
[M]- 560.23755 239.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.