CID 391663

Nsc691205

Structural Information

Molecular Formula
C25H21N5O5
SMILES
CN1C2=CC=CC=C2N=C1C3=C(N(C(=O)C4=C3C=CC(=C4)[N+](=O)[O-])C5=CC(=CC(=C5)OC)OC)N
InChI
InChI=1S/C25H21N5O5/c1-28-21-7-5-4-6-20(21)27-24(28)22-18-9-8-14(30(32)33)12-19(18)25(31)29(23(22)26)15-10-16(34-2)13-17(11-15)35-3/h4-13H,26H2,1-3H3
InChIKey
TWQFVWAXIUGJAB-UHFFFAOYSA-N
Compound name
3-amino-2-(3,5-dimethoxyphenyl)-4-(1-methylbenzimidazol-2-yl)-7-nitroisoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.15427 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.16155 214.6
[M+Na]+ 494.14349 223.7
[M-H]- 470.14699 223.9
[M+NH4]+ 489.18809 220.6
[M+K]+ 510.11743 213.5
[M+H-H2O]+ 454.15153 206.5
[M+HCOO]- 516.15247 234.6
[M+CH3COO]- 530.16812 236.4
[M+Na-2H]- 492.12894 219.2
[M]+ 471.15372 218.9
[M]- 471.15482 218.9
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.