CID 58990

6a-alpha-noraporphin-9-ol, 6-(2-(diethylamino)ethyl)-1,2,10-trimethoxy-, monohydrochloride

Structural Information

Molecular Formula
C25H34N2O4
SMILES
CCN(CC)CCN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)O)OC)OC)OC
InChI
InChI=1S/C25H34N2O4/c1-6-26(7-2)12-13-27-11-10-17-15-20(29-3)25(31-5)23-21(17)18(27)14-16-8-9-19(28)24(30-4)22(16)23/h8-9,15,18,28H,6-7,10-14H2,1-5H3/t18-/m0/s1
InChIKey
PQHSBDUDXYAEBS-SFHVURJKSA-N
Compound name
(6aS)-6-[2-(diethylamino)ethyl]-1,2,11-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.25186 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.259136 207.7
[M+Na]+ 449.241078 212.8
[M-H]- 425.244584 210.5
[M+NH4]+ 444.285683 219.5
[M+K]+ 465.215018 209.3
[M+H-H2O]+ 409.249120 197.5
[M+HCOO]- 471.250061 220.3
[M+CH3COO]- 485.265711 239.5
[M+Na-2H]- 447.226526 208.5
[M]+ 426.25131142 213.9
[M]- 426.25240858 213.9
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.