CID 14109783

(5ar,11bs,11cs)-9,10-dimethoxy-1-methyl-1-oxido-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-1-ium-7-one

Structural Information

Molecular Formula
C18H21NO5
SMILES
C[N+]1(CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4C(=O)O3)OC)OC)[O-]
InChI
InChI=1S/C18H21NO5/c1-19(21)7-6-10-4-5-13-16(17(10)19)11-8-14(22-2)15(23-3)9-12(11)18(20)24-13/h4,8-9,13,16-17H,5-7H2,1-3H3/t13-,16-,17-,19?/m1/s1
InChIKey
LAEQLQRWNDLBBU-KNFXUPHZSA-N
Compound name
(5aR,11bS,11cS)-9,10-dimethoxy-1-methyl-1-oxido-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-1-ium-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.14197 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.14925 174.9
[M+Na]+ 354.13119 182.9
[M-H]- 330.13469 179.0
[M+NH4]+ 349.17579 192.3
[M+K]+ 370.10513 175.1
[M+H-H2O]+ 314.13923 172.5
[M+HCOO]- 376.14017 187.9
[M+CH3COO]- 390.15582 201.8
[M+Na-2H]- 352.11664 180.5
[M]+ 331.14142 174.8
[M]- 331.14252 174.8
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.