CID 3063002

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

Structural Information

Molecular Formula
C33H29NO4
SMILES
CC1=CC=C(C=C1)C(=O)OC2=C(C3=C(C[C@@H]4C5=C(CCN4C)C=CC=C53)C=C2)OC(=O)C6=CC=C(C=C6)C
InChI
InChI=1S/C33H29NO4/c1-20-7-11-23(12-8-20)32(35)37-28-16-15-25-19-27-29-22(17-18-34(27)3)5-4-6-26(29)30(25)31(28)38-33(36)24-13-9-21(2)10-14-24/h4-16,27H,17-19H2,1-3H3/t27-/m1/s1
InChIKey
MPXVMWCGUBXTFN-HHHXNRCGSA-N
Compound name
[(6aR)-6-methyl-11-(4-methylbenzoyl)oxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.20966 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.21694 225.1
[M+Na]+ 526.19888 242.6
[M+NH4]+ 521.24348 233.3
[M+K]+ 542.17282 232.0
[M-H]- 502.20238 232.7
[M+Na-2H]- 524.18433 231.9
[M]+ 503.20911 230.1
[M]- 503.21021 230.1
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.