CID 392508

Nsc693025

Structural Information

Molecular Formula
C24H21N3O6
SMILES
COC1=CC=C(C=C1)C2=C(N(C(=O)C3=C2C=CC(=C3)[N+](=O)[O-])C4=CC(=CC(=C4)OC)OC)N
InChI
InChI=1S/C24H21N3O6/c1-31-17-7-4-14(5-8-17)22-20-9-6-15(27(29)30)12-21(20)24(28)26(23(22)25)16-10-18(32-2)13-19(11-16)33-3/h4-13H,25H2,1-3H3
InChIKey
JRUNGKHANWHDCH-UHFFFAOYSA-N
Compound name
3-amino-2-(3,5-dimethoxyphenyl)-4-(4-methoxyphenyl)-7-nitroisoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.14304 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.15032 207.8
[M+Na]+ 470.13226 215.0
[M-H]- 446.13576 217.5
[M+NH4]+ 465.17686 214.5
[M+K]+ 486.10620 206.8
[M+H-H2O]+ 430.14030 199.9
[M+HCOO]- 492.14124 229.4
[M+CH3COO]- 506.15689 231.7
[M+Na-2H]- 468.11771 211.9
[M]+ 447.14249 211.2
[M]- 447.14359 211.2
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.