CID 101542960

(s)-6-o-demethylreticuline

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.