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]+ 372.18056 188.6
[M+Na]+ 394.16250 196.3
[M-H]- 370.16600 191.3
[M+NH4]+ 389.20710 204.2
[M+K]+ 410.13644 187.9
[M+H-H2O]+ 354.17054 183.8
[M+HCOO]- 416.17148 201.6
[M+CH3COO]- 430.18713 213.5
[M+Na-2H]- 392.14795 195.0
[M]+ 371.17273 192.2
[M]- 371.17383 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.