CID 440584

(s)-n-methylcoclaurine

Structural Information

Molecular Formula
C18H21NO3
SMILES
CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)O)O)OC
InChI
InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/t16-/m0/s1
InChIKey
BOKVLBSSPUTWLV-INIZCTEOSA-N
Compound name
(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

7
References

296
Patents

299.15213 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.15941 171.0
[M+Na]+ 322.14135 178.7
[M-H]- 298.14485 174.7
[M+NH4]+ 317.18595 184.9
[M+K]+ 338.11529 173.6
[M+H-H2O]+ 282.14939 162.8
[M+HCOO]- 344.15033 187.0
[M+CH3COO]- 358.16598 202.2
[M+Na-2H]- 320.12680 173.7
[M]+ 299.15158 170.4
[M]- 299.15268 170.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.