CID 168007668

Chebi:194529

Structural Information

Molecular Formula
C18H20NO4
SMILES
C[N@@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=C(C2)C(=C(C=C4)O)O)O)O
InChI
InChI=1S/C18H19NO4/c1-19-5-4-11-7-16(21)17(22)8-12(11)14(19)6-10-2-3-15(20)18(23)13(10)9-19/h2-3,7-8,14H,4-6,9H2,1H3,(H3-,20,21,22,23)/p+1/t14-,19-/m0/s1
InChIKey
WIUFAMXJSCIPQT-LIRRHRJNSA-O
Compound name
(7S,13aS)-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,3,9,10-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.13922 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.14650 170.1
[M+Na]+ 337.12844 185.6
[M+NH4]+ 332.17304 180.9
[M+K]+ 353.10238 177.6
[M-H]- 313.13194 173.7
[M+Na-2H]- 335.11389 175.0
[M]+ 314.13867 173.9
[M]- 314.13977 173.9
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.