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 172.2
[M+Na]+ 337.12844 180.5
[M-H]- 313.13194 172.4
[M+NH4]+ 332.17304 188.1
[M+K]+ 353.10238 168.6
[M+H-H2O]+ 297.13648 167.8
[M+HCOO]- 359.13742 181.2
[M+CH3COO]- 373.15307 194.1
[M+Na-2H]- 335.11389 179.7
[M]+ 314.13867 167.5
[M]- 314.13977 167.5
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.