CID 3060995

1-allyl-5-(2-hydroxy-(4-benzyl-1-piperidyl)propoxy)-3,4-dihydrocarbostyril monooxalate

Structural Information

Molecular Formula
C27H34N2O3
SMILES
C=CCN1C(=O)CCC2=C1C=CC=C2OCC(CN3CCC(CC3)CC4=CC=CC=C4)O
InChI
InChI=1S/C27H34N2O3/c1-2-15-29-25-9-6-10-26(24(25)11-12-27(29)31)32-20-23(30)19-28-16-13-22(14-17-28)18-21-7-4-3-5-8-21/h2-10,22-23,30H,1,11-20H2
InChIKey
YMSRNFBNWSZZOF-UHFFFAOYSA-N
Compound name
5-[3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]-1-prop-2-enyl-3,4-dihydroquinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

434.25696 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.26424 210.1
[M+Na]+ 457.24618 211.2
[M-H]- 433.24968 213.8
[M+NH4]+ 452.29078 215.8
[M+K]+ 473.22012 204.2
[M+H-H2O]+ 417.25422 197.6
[M+HCOO]- 479.25516 219.1
[M+CH3COO]- 493.27081 229.3
[M+Na-2H]- 455.23163 207.3
[M]+ 434.25641 205.0
[M]- 434.25751 205.0
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

patents stripe