CID 24841972

97181-36-7

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]+ 414.238726 202.7
[M+Na]+ 436.220668 203.5
[M-H]- 412.224174 208.2
[M+NH4]+ 431.265273 209.5
[M+K]+ 452.194608 201.1
[M+H-H2O]+ 396.228710 192.5
[M+HCOO]- 458.229651 211.4
[M+CH3COO]- 472.245301 221.1
[M+Na-2H]- 434.206116 196.5
[M]+ 413.23090142 199.4
[M]- 413.23199858 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.