CID 14453131

1h-indene-5-carboxylic acid, 2,3-dihydro-2-(3-hydroxy-2-quinolinyl)-1,3-dioxo-, octyl ester

Structural Information

Molecular Formula
C27H27NO5
SMILES
CCCCCCCCOC(=O)C1=CC2=C(C=C1)C(=O)C(C2=O)C3=NC4=CC=CC=C4C=C3O
InChI
InChI=1S/C27H27NO5/c1-2-3-4-5-6-9-14-33-27(32)18-12-13-19-20(15-18)26(31)23(25(19)30)24-22(29)16-17-10-7-8-11-21(17)28-24/h7-8,10-13,15-16,23,29H,2-6,9,14H2,1H3
InChIKey
ULNWXSHOMDLGDB-UHFFFAOYSA-N
Compound name
octyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

445.18893 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.19621 210.3
[M+Na]+ 468.17815 217.0
[M-H]- 444.18165 215.8
[M+NH4]+ 463.22275 221.0
[M+K]+ 484.15209 210.7
[M+H-H2O]+ 428.18619 200.8
[M+HCOO]- 490.18713 226.1
[M+CH3COO]- 504.20278 232.1
[M+Na-2H]- 466.16360 208.1
[M]+ 445.18838 215.6
[M]- 445.18948 215.6
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.