CID 13813

Nsc172132

Structural Information

Molecular Formula
C27H36N2O9
SMILES
CC(CN1CCN(CC1)C(=O)C2=CC(=C(C(=C2)OC)OC)OC)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C27H36N2O9/c1-17(38-27(31)19-14-22(34-4)25(37-7)23(15-19)35-5)16-28-8-10-29(11-9-28)26(30)18-12-20(32-2)24(36-6)21(13-18)33-3/h12-15,17H,8-11,16H2,1-7H3
InChIKey
TWZWYGOBLUMNKN-UHFFFAOYSA-N
Compound name
1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-2-yl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.24207 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.24935 224.3
[M+Na]+ 555.23129 227.2
[M-H]- 531.23479 230.5
[M+NH4]+ 550.27589 226.3
[M+K]+ 571.20523 227.9
[M+H-H2O]+ 515.23933 212.0
[M+HCOO]- 577.24027 237.1
[M+CH3COO]- 591.25592 250.3
[M+Na-2H]- 553.21674 218.4
[M]+ 532.24152 233.9
[M]- 532.24262 233.9
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.