CID 9937223

Schembl7240616

Structural Information

Molecular Formula
C28H37N3O8
SMILES
CCN(CC)C(=O)OCC1CN(CCN1C(=O)C2=CC(=C(C=C2)OC)OC)C(=O)C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C28H37N3O8/c1-7-29(8-2)28(34)39-18-21-17-30(26(32)19-9-11-22(35-3)24(15-19)37-5)13-14-31(21)27(33)20-10-12-23(36-4)25(16-20)38-6/h9-12,15-16,21H,7-8,13-14,17-18H2,1-6H3
InChIKey
QLBQONCGYJPEOX-UHFFFAOYSA-N
Compound name
[1,4-bis(3,4-dimethoxybenzoyl)piperazin-2-yl]methyl N,N-diethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

543.25806 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.26534 228.8
[M+Na]+ 566.24728 230.5
[M-H]- 542.25078 236.0
[M+NH4]+ 561.29188 230.6
[M+K]+ 582.22122 230.9
[M+H-H2O]+ 526.25532 216.3
[M+HCOO]- 588.25626 243.0
[M+CH3COO]- 602.27191 256.1
[M+Na-2H]- 564.23273 223.0
[M]+ 543.25751 236.6
[M]- 543.25861 236.6
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.