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]+ 316.15434 174.5
[M+Na]+ 338.13628 182.4
[M-H]- 314.13978 177.2
[M+NH4]+ 333.18088 187.2
[M+K]+ 354.11022 177.4
[M+H-H2O]+ 298.14432 166.5
[M+HCOO]- 360.14526 189.1
[M+CH3COO]- 374.16091 203.6
[M+Na-2H]- 336.12173 176.1
[M]+ 315.14651 174.0
[M]- 315.14761 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.