CID 51607

1,2,9,10-tetramethoxy-6a-alpha-aporphine 6-oxide

Structural Information

Molecular Formula
C21H25NO5
SMILES
C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC)[O-]
InChI
InChI=1S/C21H25NO5/c1-22(23)7-6-12-9-18(26-4)21(27-5)20-14-11-17(25-3)16(24-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/t15-,22?/m0/s1
InChIKey
MSASNZOEWLALSO-UEDXYCIISA-N
Compound name
(6aS)-1,2,9,10-tetramethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.17328 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.180556 188.6
[M+Na]+ 394.162498 196.3
[M-H]- 370.166004 191.3
[M+NH4]+ 389.207103 204.2
[M+K]+ 410.136438 187.9
[M+H-H2O]+ 354.170540 183.8
[M+HCOO]- 416.171481 201.6
[M+CH3COO]- 430.187131 213.5
[M+Na-2H]- 392.147946 195.0
[M]+ 371.17273142 192.2
[M]- 371.17382858 192.2
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.