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 189.5
[M+Na]+ 406.12612 198.1
[M-H]- 382.12962 195.1
[M+NH4]+ 401.17072 200.3
[M+K]+ 422.10006 195.4
[M+H-H2O]+ 366.13416 179.7
[M+HCOO]- 428.13510 208.3
[M+CH3COO]- 442.15075 220.8
[M+Na-2H]- 404.11157 191.3
[M]+ 383.13635 197.8
[M]- 383.13745 197.8
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.