CID 12905644

93551-81-6

Structural Information

Molecular Formula
C29H37N3O3
SMILES
CCC(=O)OC1(CCN(CC1)CC(=O)N2CCN(CC2)C/C=C/C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C29H37N3O3/c1-2-28(34)35-29(26-13-7-4-8-14-26)15-18-31(19-16-29)24-27(33)32-22-20-30(21-23-32)17-9-12-25-10-5-3-6-11-25/h3-14H,2,15-24H2,1H3/b12-9+
InChIKey
IMXREAVEYIKSDS-FMIVXFBMSA-N
Compound name
[1-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-4-phenylpiperidin-4-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.28348 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.29076 221.3
[M+Na]+ 498.27270 220.2
[M-H]- 474.27620 226.3
[M+NH4]+ 493.31730 224.6
[M+K]+ 514.24664 214.1
[M+H-H2O]+ 458.28074 206.5
[M+HCOO]- 520.28168 229.2
[M+CH3COO]- 534.29733 233.9
[M+Na-2H]- 496.25815 217.6
[M]+ 475.28293 214.2
[M]- 475.28403 214.2
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.