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
3
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

literature stripe

Patent stripe

patents stripe