CID 24841972

E-1-(3,4-dioxymethylenecinnamoyl)-4-((4-pyrrolidinocarbonyl)butyl)piperazine maleate

Structural Information

Molecular Formula
C23H31N3O4
SMILES
C1CCN(C1)C(=O)CCCCN2CCN(CC2)C(=O)/C=C/C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C23H31N3O4/c27-22(25-11-3-4-12-25)5-1-2-10-24-13-15-26(16-14-24)23(28)9-7-19-6-8-20-21(17-19)30-18-29-20/h6-9,17H,1-5,10-16,18H2/b9-7+
InChIKey
VUELOBPJNFDCDE-VQHVLOKHSA-N
Compound name
5-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-1-pyrrolidin-1-ylpentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.23145 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.23873 202.7
[M+Na]+ 436.22067 203.5
[M-H]- 412.22417 208.2
[M+NH4]+ 431.26527 209.5
[M+K]+ 452.19461 201.1
[M+H-H2O]+ 396.22871 192.5
[M+HCOO]- 458.22965 211.4
[M+CH3COO]- 472.24530 221.1
[M+Na-2H]- 434.20612 196.5
[M]+ 413.23090 199.4
[M]- 413.23200 199.4
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.