CID 5745365

54022-66-1

Structural Information

Molecular Formula
C22H22N2O7
SMILES
COC1=C(C=C(C=C1)/C(=N/OCC(=O)O)/C2=NC=CC3=CC(=C(C=C32)OC)OC)OC
InChI
InChI=1S/C22H22N2O7/c1-27-16-6-5-14(10-17(16)28-2)21(24-31-12-20(25)26)22-15-11-19(30-4)18(29-3)9-13(15)7-8-23-22/h5-11H,12H2,1-4H3,(H,25,26)/b24-21-
InChIKey
JJVZJNJLAFDNNL-FLFQWRMESA-N
Compound name
2-[(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.1427 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.14998 198.2
[M+Na]+ 449.13192 204.7
[M-H]- 425.13542 204.6
[M+NH4]+ 444.17652 207.0
[M+K]+ 465.10586 203.4
[M+H-H2O]+ 409.13996 187.4
[M+HCOO]- 471.14090 218.5
[M+CH3COO]- 485.15655 231.8
[M+Na-2H]- 447.11737 200.5
[M]+ 426.14215 207.5
[M]- 426.14325 207.5
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.