CID 4680

Papaverine

Structural Information

Molecular Formula
C20H21NO4
SMILES
COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC
InChI
InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
InChIKey
XQYZDYMELSJDRZ-UHFFFAOYSA-N
Compound name
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

6116
References

31060
Patents

339.14706 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.15434 180.6
[M+Na]+ 362.13628 197.1
[M+NH4]+ 357.18088 188.4
[M+K]+ 378.11022 188.6
[M-H]- 338.13978 185.3
[M+Na-2H]- 360.12173 188.8
[M]+ 339.14651 184.5
[M]- 339.14761 184.5
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