CID 24842537

97167-72-1

Structural Information

Molecular Formula
C21H27N3O4
SMILES
C1CCN(C1)C(=O)CNC2CCN(CC2)C(=O)/C=C/C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C21H27N3O4/c25-20(6-4-16-3-5-18-19(13-16)28-15-27-18)24-11-7-17(8-12-24)22-14-21(26)23-9-1-2-10-23/h3-6,13,17,22H,1-2,7-12,14-15H2/b6-4+
InChIKey
NTPJCDWLRGHTOB-GQCTYLIASA-N
Compound name
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]prop-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 192.8
[M+Na]+ 408.18938 193.6
[M-H]- 384.19288 200.0
[M+NH4]+ 403.23398 201.8
[M+K]+ 424.16332 191.8
[M+H-H2O]+ 368.19742 183.7
[M+HCOO]- 430.19836 204.6
[M+CH3COO]- 444.21401 199.9
[M+Na-2H]- 406.17483 189.0
[M]+ 385.19961 187.9
[M]- 385.20071 187.9
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.