CID 440632

Nororientalinium(1+)

Structural Information

Molecular Formula
C18H21NO4
SMILES
COC1=C(C=C2C(NCCC2=C1)CC3=CC(=C(C=C3)O)OC)O
InChI
InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3
InChIKey
WQTCGADWPORGNB-UHFFFAOYSA-N
Compound name
1-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

22
Patents

315.14706 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15434 174.1
[M+Na]+ 338.13628 181.0
[M-H]- 314.13978 176.4
[M+NH4]+ 333.18088 186.5
[M+K]+ 354.11022 175.9
[M+H-H2O]+ 298.14432 165.9
[M+HCOO]- 360.14526 188.7
[M+CH3COO]- 374.16091 202.2
[M+Na-2H]- 336.12173 176.4
[M]+ 315.14651 173.1
[M]- 315.14761 173.1
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