CID 57522

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

Structural Information

Molecular Formula
C31H23Br2NO4
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.9994 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.00668 207.0
[M+Na]+ 653.98862 204.2
[M+NH4]+ 649.03322 208.5
[M+K]+ 669.96256 207.9
[M-H]- 629.99212 210.2
[M+Na-2H]- 651.97407 207.6
[M]+ 630.99885 206.7
[M]- 630.99995 206.7
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.