CID 169017

Erysodine

Structural Information

Molecular Formula
C18H21NO3
SMILES
CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)OC)O)C=C1
InChI
InChI=1S/C18H21NO3/c1-21-14-4-3-13-6-8-19-7-5-12-9-16(20)17(22-2)10-15(12)18(13,19)11-14/h3-4,6,9-10,14,20H,5,7-8,11H2,1-2H3/t14-,18-/m0/s1
InChIKey
BDIVMECULLJBMU-KSSFIOAISA-N
Compound name
(2R,13bS)-2,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-11-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

149
Patents

299.15213 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.15941 170.2
[M+Na]+ 322.14135 178.2
[M-H]- 298.14485 174.3
[M+NH4]+ 317.18595 190.1
[M+K]+ 338.11529 173.6
[M+H-H2O]+ 282.14939 162.5
[M+HCOO]- 344.15033 185.4
[M+CH3COO]- 358.16598 181.0
[M+Na-2H]- 320.12680 174.1
[M]+ 299.15158 170.6
[M]- 299.15268 170.6
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

patents stripe