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

434
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 182.5
[M+Na]+ 374.13628 189.2
[M-H]- 350.13978 186.0
[M+NH4]+ 369.18088 197.3
[M+K]+ 390.11022 185.5
[M+H-H2O]+ 334.14432 173.5
[M+HCOO]- 396.14526 195.3
[M+CH3COO]- 410.16091 218.5
[M+Na-2H]- 372.12173 185.3
[M]+ 351.14651 185.3
[M]- 351.14761 185.3
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