CID 6448090

1-benzyl-6-(3-(4-(3-methylphenyl)-1-piperazinyl)-1-propenyl)-3,4-dihydrocarbostyril oxalate

Structural Information

Molecular Formula
C30H33N3O
SMILES
CC1=CC(=CC=C1)N2CCN(CC2)C/C=C/C3=CC4=C(C=C3)N(C(=O)CC4)CC5=CC=CC=C5
InChI
InChI=1S/C30H33N3O/c1-24-7-5-11-28(21-24)32-19-17-31(18-20-32)16-6-10-25-12-14-29-27(22-25)13-15-30(34)33(29)23-26-8-3-2-4-9-26/h2-12,14,21-22H,13,15-20,23H2,1H3/b10-6+
InChIKey
KHZLAFVJFCDIFO-UXBLZVDNSA-N
Compound name
1-benzyl-6-[(E)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-1-enyl]-3,4-dihydroquinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

451.26236 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.26964 218.9
[M+Na]+ 474.25158 221.8
[M-H]- 450.25508 225.5
[M+NH4]+ 469.29618 222.9
[M+K]+ 490.22552 212.0
[M+H-H2O]+ 434.25962 203.3
[M+HCOO]- 496.26056 228.5
[M+CH3COO]- 510.27621 223.4
[M+Na-2H]- 472.23703 216.8
[M]+ 451.26181 211.9
[M]- 451.26291 211.9
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.