CID 3078134

N-methyl (+-)-13-alpha-hydroxyxylopinine iodide (alpha)

Structural Information

Molecular Formula
C22H28NO5
SMILES
C[N+]12CCC3=CC(=C(C=C3[C@H]1[C@@H](C4=CC(=C(C=C4C2)OC)OC)O)OC)OC
InChI
InChI=1S/C22H28NO5/c1-23-7-6-13-8-17(25-2)19(27-4)10-15(13)21(23)22(24)16-11-20(28-5)18(26-3)9-14(16)12-23/h8-11,21-22,24H,6-7,12H2,1-5H3/q+1/t21-,22+,23?/m0/s1
InChIKey
JTVHYQSWWPQBIB-ZVTBYLAHSA-N
Compound name
(13R,13aS)-2,3,10,11-tetramethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-13-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.19675 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.20403 191.3
[M+Na]+ 409.18597 207.4
[M+NH4]+ 404.23057 201.9
[M+K]+ 425.15991 198.3
[M-H]- 385.18947 195.9
[M+Na-2H]- 407.17142 196.2
[M]+ 386.19620 195.6
[M]- 386.19730 195.6
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.