CID 16072873

[2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6h-pyrrolo[3,4-g]quinolin-5-yl]phenyl] propanoate

Structural Information

Molecular Formula
C27H21FN2O4
SMILES
CCC(=O)OC1=CC=CC=C1C2=C3C=CC=NC3=C(C4=C2CN(C4=O)CC5=CC=C(C=C5)F)O
InChI
InChI=1S/C27H21FN2O4/c1-2-22(31)34-21-8-4-3-6-18(21)23-19-7-5-13-29-25(19)26(32)24-20(23)15-30(27(24)33)14-16-9-11-17(28)12-10-16/h3-13,32H,2,14-15H2,1H3
InChIKey
YDXVAKVMGIXFQW-UHFFFAOYSA-N
Compound name
[2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]phenyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

456.14853 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.15581 212.0
[M+Na]+ 479.13775 220.6
[M-H]- 455.14125 218.9
[M+NH4]+ 474.18235 220.6
[M+K]+ 495.11169 213.2
[M+H-H2O]+ 439.14579 199.9
[M+HCOO]- 501.14673 226.1
[M+CH3COO]- 515.16238 219.8
[M+Na-2H]- 477.12320 210.2
[M]+ 456.14798 213.8
[M]- 456.14908 213.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.