PubChemLite - O,o'-di(4-fluorobenzoyl)apomorphine (C31H23F2NO4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	512.16680	226.3
[M+Na]+	534.14874	231.9
[M-H]-	510.15224	232.5
[M+NH4]+	529.19334	232.7
[M+K]+	550.12268	225.1
[M+H-H2O]+	494.15678	210.5
[M+HCOO]-	556.15772	235.0
[M+CH3COO]-	570.17337	231.5
[M+Na-2H]-	532.13419	224.9
[M]+	511.15897	224.9
[M]-	511.16007	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.16680

226.3

[M+Na]+

534.14874

231.9

[M-H]-

510.15224

232.5

[M+NH4]+

529.19334

232.7

[M+K]+

550.12268

225.1

[M+H-H2O]+

494.15678

210.5

[M+HCOO]-

556.15772

235.0

[M+CH3COO]-

570.17337

231.5

[M+Na-2H]-

532.13419

224.9

[M]+

511.15897

224.9

[M]-

511.16007

224.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe