CID 24841970

97181-25-4

Structural Information

Molecular Formula
C21H27N3O4
SMILES
C/C(=C\C(=O)N1CCN(CC1)CC(=O)N2CCCC2)/C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C21H27N3O4/c1-16(17-4-5-18-19(13-17)28-15-27-18)12-20(25)24-10-8-22(9-11-24)14-21(26)23-6-2-3-7-23/h4-5,12-13H,2-3,6-11,14-15H2,1H3/b16-12+
InChIKey
QSPLXNMCBUHRBL-FOWTUZBSSA-N
Compound name
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.20016 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.20744 192.0
[M+Na]+ 408.18938 199.9
[M+NH4]+ 403.23398 196.8
[M+K]+ 424.16332 200.0
[M-H]- 384.19288 195.8
[M+Na-2H]- 406.17483 192.6
[M]+ 385.19961 193.7
[M]- 385.20071 193.7
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.