CID 487554

12-o-methylcoclaurine

Structural Information

Molecular Formula
C18H21NO3
SMILES
COC1=CC=C(C=C1)CC2C3=CC(=C(C=C3CCN2)OC)O
InChI
InChI=1S/C18H21NO3/c1-21-14-5-3-12(4-6-14)9-16-15-11-17(20)18(22-2)10-13(15)7-8-19-16/h3-6,10-11,16,19-20H,7-9H2,1-2H3
InChIKey
XIEZJSPLHXEHSK-UHFFFAOYSA-N
Compound name
6-methoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

299.15213 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.15941 170.7
[M+Na]+ 322.14135 177.4
[M-H]- 298.14485 174.0
[M+NH4]+ 317.18595 184.3
[M+K]+ 338.11529 172.3
[M+H-H2O]+ 282.14939 162.2
[M+HCOO]- 344.15033 186.7
[M+CH3COO]- 358.16598 201.0
[M+Na-2H]- 320.12680 174.1
[M]+ 299.15158 169.7
[M]- 299.15268 169.7
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