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
3
Annotation Hits

7
References

347
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 171.3
[M+Na]+ 322.14135 185.7
[M+NH4]+ 317.18595 179.3
[M+K]+ 338.11529 178.2
[M-H]- 298.14485 175.1
[M+Na-2H]- 320.12680 177.5
[M]+ 299.15158 174.5
[M]- 299.15268 174.5
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

patents stripe