CID 168007629

(s)-3-o-demethylscoulerine

Structural Information

Molecular Formula
C18H19NO4
SMILES
COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)O)O)C=C1)O
InChI
InChI=1S/C18H19NO4/c1-23-17-3-2-10-6-14-12-8-16(21)15(20)7-11(12)4-5-19(14)9-13(10)18(17)22/h2-3,7-8,14,20-22H,4-6,9H2,1H3/t14-/m0/s1
InChIKey
WDZUKYLSGVBAHN-AWEZNQCLSA-N
Compound name
(13aS)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,3,9-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.1314 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.138676 170.9
[M+Na]+ 336.120618 178.9
[M-H]- 312.124124 171.9
[M+NH4]+ 331.165223 185.5
[M+K]+ 352.094558 173.5
[M+H-H2O]+ 296.128660 163.2
[M+HCOO]- 358.129601 181.9
[M+CH3COO]- 372.145251 180.2
[M+Na-2H]- 334.106066 175.4
[M]+ 313.13085142 169.0
[M]- 313.13194858 169.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.