CID 53068

1,2,9,10-tetramethoxy-6a-alpha-aporphine-3-methanol hydrochloride

Structural Information

Molecular Formula
C22H27NO5
SMILES
CN1CCC2=C(C(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC)CO
InChI
InChI=1S/C22H27NO5/c1-23-7-6-13-15(11-24)21(27-4)22(28-5)20-14-10-18(26-3)17(25-2)9-12(14)8-16(23)19(13)20/h9-10,16,24H,6-8,11H2,1-5H3/t16-/m0/s1
InChIKey
FRSRMZNTUGSNRW-INIZCTEOSA-N
Compound name
[(6aS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.18893 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.19621 194.4
[M+Na]+ 408.17815 202.4
[M-H]- 384.18165 197.0
[M+NH4]+ 403.22275 207.9
[M+K]+ 424.15209 198.9
[M+H-H2O]+ 368.18619 185.1
[M+HCOO]- 430.18713 206.7
[M+CH3COO]- 444.20278 226.1
[M+Na-2H]- 406.16360 196.4
[M]+ 385.18838 201.1
[M]- 385.18948 201.1
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.