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]+ 314.13868 170.9
[M+Na]+ 336.12062 178.9
[M-H]- 312.12412 171.9
[M+NH4]+ 331.16522 185.5
[M+K]+ 352.09456 173.5
[M+H-H2O]+ 296.12866 163.2
[M+HCOO]- 358.12960 181.9
[M+CH3COO]- 372.14525 180.2
[M+Na-2H]- 334.10607 175.4
[M]+ 313.13085 169.0
[M]- 313.13195 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.