CID 440930

1,2-dehydroreticuline

Structural Information

Molecular Formula
C19H22NO4
SMILES
C[N+]1=C(C2=CC(=C(C=C2CC1)OC)O)CC3=CC(=C(C=C3)OC)O
InChI
InChI=1S/C19H21NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11H,6-8H2,1-3H3,(H-,21,22)/p+1
InChIKey
ZALYXKJOOUDZCC-UHFFFAOYSA-O
Compound name
1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-7-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

138
Patents

328.15488 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.16216 176.6
[M+Na]+ 351.14410 193.7
[M+NH4]+ 346.18870 185.1
[M+K]+ 367.11804 187.0
[M-H]- 327.14760 182.0
[M+Na-2H]- 349.12955 183.8
[M]+ 328.15433 181.0
[M]- 328.15543 181.0
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