CID 45103

Papaverin carboxylic acid, sodium salt

Structural Information

Molecular Formula
C21H21NO6
SMILES
COC1=C(C=C(C=C1)CC2=NC(=CC3=CC(=C(C=C32)OC)OC)C(=O)O)OC
InChI
InChI=1S/C21H21NO6/c1-25-17-6-5-12(8-18(17)26-2)7-15-14-11-20(28-4)19(27-3)10-13(14)9-16(22-15)21(23)24/h5-6,8-11H,7H2,1-4H3,(H,23,24)
InChIKey
XRTFQLOXXYPPLK-UHFFFAOYSA-N
Compound name
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.1369 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.14418 190.3
[M+Na]+ 406.12612 204.9
[M+NH4]+ 401.17072 195.9
[M+K]+ 422.10006 198.6
[M-H]- 382.12962 193.0
[M+Na-2H]- 404.11157 196.0
[M]+ 383.13635 193.1
[M]- 383.13745 193.1
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

No patent data available for this compound.