CID 383384

Nsc671555

Structural Information

Molecular Formula
C23H21N3O7
SMILES
CN(CC1=CC(=C(C(=C1)OC)OC)OC)N2C(=O)C3=CC=CC4=CC(=CC(=C43)C2=O)[N+](=O)[O-]
InChI
InChI=1S/C23H21N3O7/c1-24(12-13-8-18(31-2)21(33-4)19(9-13)32-3)25-22(27)16-7-5-6-14-10-15(26(29)30)11-17(20(14)16)23(25)28/h5-11H,12H2,1-4H3
InChIKey
ROPHIZOMXOPURD-UHFFFAOYSA-N
Compound name
2-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]-5-nitrobenzo[de]isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.13794 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.14522 205.2
[M+Na]+ 474.12716 210.8
[M-H]- 450.13066 212.8
[M+NH4]+ 469.17176 213.7
[M+K]+ 490.10110 205.1
[M+H-H2O]+ 434.13520 198.2
[M+HCOO]- 496.13614 224.2
[M+CH3COO]- 510.15179 237.3
[M+Na-2H]- 472.11261 210.0
[M]+ 451.13739 211.4
[M]- 451.13849 211.4
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.