CID 160487

Coclaurine

Structural Information

Molecular Formula
C17H19NO3
SMILES
COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O
InChI
InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1
InChIKey
LVVKXRQZSRUVPY-HNNXBMFYSA-N
Compound name
(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

37
References

582
Patents

285.1365 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.143776 166.3
[M+Na]+ 308.125718 173.1
[M-H]- 284.129224 168.5
[M+NH4]+ 303.170323 179.8
[M+K]+ 324.099658 167.3
[M+H-H2O]+ 268.133760 158.4
[M+HCOO]- 330.134701 181.2
[M+CH3COO]- 344.150351 176.0
[M+Na-2H]- 306.111166 169.9
[M]+ 285.13595142 163.2
[M]- 285.13704858 163.2
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.