CID 3045989

Aporphine-10,11-diyl diethyl carbonate

Structural Information

Molecular Formula
C23H25NO6
SMILES
CCOC(=O)OC1=C(C2=C(C[C@@H]3C4=C(CCN3C)C=CC=C42)C=C1)OC(=O)OCC
InChI
InChI=1S/C23H25NO6/c1-4-27-22(25)29-18-10-9-15-13-17-19-14(11-12-24(17)3)7-6-8-16(19)20(15)21(18)30-23(26)28-5-2/h6-10,17H,4-5,11-13H2,1-3H3/t17-/m1/s1
InChIKey
UCZVWSPAXKBJQA-QGZVFWFLSA-N
Compound name
[(6aR)-10-ethoxycarbonyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] ethyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.16818 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.175456 197.2
[M+Na]+ 434.157398 202.5
[M-H]- 410.160904 200.2
[M+NH4]+ 429.202003 209.3
[M+K]+ 450.131338 200.2
[M+H-H2O]+ 394.165440 187.4
[M+HCOO]- 456.166381 209.5
[M+CH3COO]- 470.182031 227.4
[M+Na-2H]- 432.142846 199.4
[M]+ 411.16763142 203.3
[M]- 411.16872858 203.3
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

No patent data available for this compound.