CID 24842535

97167-31-2

Structural Information

Molecular Formula
C22H29N3O4
SMILES
CC(C(=O)N1CCCC1)NC2CCN(CC2)C(=O)/C=C/C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C22H29N3O4/c1-16(22(27)25-10-2-3-11-25)23-18-8-12-24(13-9-18)21(26)7-5-17-4-6-19-20(14-17)29-15-28-19/h4-7,14,16,18,23H,2-3,8-13,15H2,1H3/b7-5+
InChIKey
LLVOAGNPBDYSHM-FNORWQNLSA-N
Compound name
2-[[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-1-pyrrolidin-1-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.21582 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.22310 197.7
[M+Na]+ 422.20504 197.7
[M-H]- 398.20854 204.9
[M+NH4]+ 417.24964 206.1
[M+K]+ 438.17898 196.2
[M+H-H2O]+ 382.21308 188.7
[M+HCOO]- 444.21402 208.1
[M+CH3COO]- 458.22967 221.6
[M+Na-2H]- 420.19049 192.3
[M]+ 399.21527 192.6
[M]- 399.21637 192.6
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.