CID 5858992

36680-08-7

Structural Information

Molecular Formula
C17H24N2O6
SMILES
CCOC(=O)/C=C/C(=O)N1CCN(C(C1)C)C(=O)/C=C/C(=O)OCC
InChI
InChI=1S/C17H24N2O6/c1-4-24-16(22)8-6-14(20)18-10-11-19(13(3)12-18)15(21)7-9-17(23)25-5-2/h6-9,13H,4-5,10-12H2,1-3H3/b8-6+,9-7+
InChIKey
XGKXDXRFGLBGBN-CDJQDVQCSA-N
Compound name
ethyl (E)-4-[4-[(E)-4-ethoxy-4-oxobut-2-enoyl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

352.16342 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.170696 180.8
[M+Na]+ 375.152638 184.4
[M-H]- 351.156144 180.3
[M+NH4]+ 370.197243 190.9
[M+K]+ 391.126578 182.9
[M+H-H2O]+ 335.160680 172.8
[M+HCOO]- 397.161621 194.5
[M+CH3COO]- 411.177271 211.3
[M+Na-2H]- 373.138086 176.8
[M]+ 352.16287142 182.9
[M]- 352.16396858 182.9
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.