PubChemLite - O,o'-di(4-bromobenzoyl)apomorphine (C31H23Br2NO4)

Structural Information

Molecular Formula

SMILES

CN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)OC(=O)C5=CC=C(C=C5)Br)OC(=O)C6=CC=C(C=C6)Br

InChI

InChI=1S/C31H23Br2NO4/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

CWWXHNHNJHBKQY-UHFFFAOYSA-N

Compound name

[11-(4-bromobenzoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-bromobenzoate

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]+	632.00668	223.8
[M+Na]+	653.98862	228.3
[M-H]-	629.99212	233.3
[M+NH4]+	649.03322	231.7
[M+K]+	669.96256	216.4
[M+H-H2O]+	613.99666	227.7
[M+HCOO]-	675.99760	229.2
[M+CH3COO]-	690.01325	230.3
[M+Na-2H]-	651.97407	223.9
[M]+	630.99885	256.6
[M]-	630.99995	256.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.00668

223.8

[M+Na]+

653.98862

228.3

[M-H]-

629.99212

233.3

[M+NH4]+

649.03322

231.7

[M+K]+

669.96256

216.4

[M+H-H2O]+

613.99666

227.7

[M+HCOO]-

675.99760

229.2

[M+CH3COO]-

690.01325

230.3

[M+Na-2H]-

651.97407

223.9

[M]+

630.99885

256.6

[M]-

630.99995

256.6

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-bromobenzoyl)apomorphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe