CID 29233

Aporphine-10,11-diol, diacetate

Structural Information

Molecular Formula
C21H21NO4
SMILES
CC(=O)OC1=C(C2=C(C[C@H]3C4=C(CCN3C)C=CC=C42)C=C1)OC(=O)C
InChI
InChI=1S/C21H21NO4/c1-12(23)25-18-8-7-15-11-17-19-14(9-10-22(17)3)5-4-6-16(19)20(15)21(18)26-13(2)24/h4-8,17H,9-11H2,1-3H3/t17-/m0/s1
InChIKey
PJAGGJPKGNYFJH-KRWDZBQOSA-N
Compound name
[(6aS)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

425
Patents

351.14706 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.15434 181.6
[M+Na]+ 374.13628 195.3
[M+NH4]+ 369.18088 189.6
[M+K]+ 390.11022 188.1
[M-H]- 350.13978 183.7
[M+Na-2H]- 372.12173 184.2
[M]+ 351.14651 184.1
[M]- 351.14761 184.1
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

patents stripe