CID 440591

(s)-3'-hydroxy-n-methylcoclaurine

Structural Information

Molecular Formula
C18H21NO4
SMILES
CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)O)O)O)OC
InChI
InChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/t14-/m0/s1
InChIKey
DAUPWJBRVZCBQB-AWEZNQCLSA-N
Compound name
4-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

213
Patents

315.14706 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15434 174.9
[M+Na]+ 338.13628 188.6
[M+NH4]+ 333.18088 181.9
[M+K]+ 354.11022 182.2
[M-H]- 314.13978 177.7
[M+Na-2H]- 336.12173 179.7
[M]+ 315.14651 177.6
[M]- 315.14761 177.6
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

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