CID 3075903

129229-98-7

Structural Information

Molecular Formula
C27H34N2O10
SMILES
CC(=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/C27H34N2O10/c1-16(30)39-15-19-14-28(26(31)17-10-20(33-2)24(37-6)21(11-17)34-3)8-9-29(19)27(32)18-12-22(35-4)25(38-7)23(13-18)36-5/h10-13,19H,8-9,14-15H2,1-7H3
InChIKey
KRGMLTJKLQEHOZ-UHFFFAOYSA-N
Compound name
[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

546.2214 Da
Monoisotopic Mass

2.1
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

literature stripe

Patent stripe

patents stripe