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
2
Annotation Hits

0
References

131
Patents

315.14706 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.154336 174.5
[M+Na]+ 338.136278 182.4
[M-H]- 314.139784 177.2
[M+NH4]+ 333.180883 187.2
[M+K]+ 354.110218 177.4
[M+H-H2O]+ 298.144320 166.5
[M+HCOO]- 360.145261 189.1
[M+CH3COO]- 374.160911 203.6
[M+Na-2H]- 336.121726 176.1
[M]+ 315.14651142 174.0
[M]- 315.14760858 174.0
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