CID 53029

6'-iodo-dihydropapaverine methiodide

Structural Information

Molecular Formula
C21H25INO4
SMILES
C[N+]1=C(C2=CC(=C(C=C2CC1)OC)OC)CC3=CC(=C(C=C3I)OC)OC
InChI
InChI=1S/C21H25INO4/c1-23-7-6-13-9-18(24-2)20(26-4)11-15(13)17(23)8-14-10-19(25-3)21(27-5)12-16(14)22/h9-12H,6-8H2,1-5H3/q+1
InChIKey
UKSNOILSCAPITM-UHFFFAOYSA-N
Compound name
1-[(2-iodo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.08282 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.09010 201.6
[M+Na]+ 505.07204 203.1
[M-H]- 481.07554 200.9
[M+NH4]+ 500.11664 209.0
[M+K]+ 521.04598 200.3
[M+H-H2O]+ 465.08008 190.6
[M+HCOO]- 527.08102 215.1
[M+CH3COO]- 541.09667 222.5
[M+Na-2H]- 503.05749 193.2
[M]+ 482.08227 204.6
[M]- 482.08337 204.6
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.