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

421
Patents

351.14706 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.154336 182.5
[M+Na]+ 374.136278 189.2
[M-H]- 350.139784 186.0
[M+NH4]+ 369.180883 197.3
[M+K]+ 390.110218 185.5
[M+H-H2O]+ 334.144320 173.5
[M+HCOO]- 396.145261 195.3
[M+CH3COO]- 410.160911 218.5
[M+Na-2H]- 372.121726 185.3
[M]+ 351.14651142 185.3
[M]- 351.14760858 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