CID 5745375

54071-97-5

Structural Information

Molecular Formula
C32H34N2O8
SMILES
CCCCOC1=CC=C(C=C1)OCC(=O)O/N=C(/C2=CC(=C(C=C2)OC)OC)\C3=NC=CC4=CC(=C(C=C43)OC)OC
InChI
InChI=1S/C32H34N2O8/c1-6-7-16-40-23-9-11-24(12-10-23)41-20-30(35)42-34-31(22-8-13-26(36-2)27(18-22)37-3)32-25-19-29(39-5)28(38-4)17-21(25)14-15-33-32/h8-15,17-19H,6-7,16,20H2,1-5H3/b34-31-
InChIKey
RPGADMFQZDGGCE-NMSHJFGGSA-N
Compound name
[(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-butoxyphenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.2315 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.23878 240.8
[M+Na]+ 597.22072 254.3
[M+NH4]+ 592.26532 244.2
[M+K]+ 613.19466 246.7
[M-H]- 573.22422 245.8
[M+Na-2H]- 595.20617 247.2
[M]+ 574.23095 244.0
[M]- 574.23205 244.0
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.