CID 57523

O,o'-di(4-fluorobenzoyl)apomorphine

Structural Information

Molecular Formula
C31H23F2NO4
SMILES
CN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)OC(=O)C5=CC=C(C=C5)F)OC(=O)C6=CC=C(C=C6)F
InChI
InChI=1S/C31H23F2NO4/c1-34-16-15-18-3-2-4-24-27(18)25(34)17-21-9-14-26(37-30(35)19-5-10-22(32)11-6-19)29(28(21)24)38-31(36)20-7-12-23(33)13-8-20/h2-14,25H,15-17H2,1H3
InChIKey
DOABYPDJDXYVHO-UHFFFAOYSA-N
Compound name
[11-(4-fluorobenzoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.15952 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.16680 224.2
[M+Na]+ 534.14874 239.2
[M+NH4]+ 529.19334 230.7
[M+K]+ 550.12268 229.5
[M-H]- 510.15224 228.4
[M+Na-2H]- 532.13419 229.3
[M]+ 511.15897 227.6
[M]- 511.16007 227.6
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.