CID 379254

Nsc663669

Structural Information

Molecular Formula
C25H22N2O8
SMILES
COC1=CC2=C(C=C1)OC(C(C2=O)(NC3=CC=C(C=C3)C=O)OC)(C4=CC=C(C=C4)[N+](=O)[O-])OC
InChI
InChI=1S/C25H22N2O8/c1-32-20-12-13-22-21(14-20)23(29)24(33-2,26-18-8-4-16(15-28)5-9-18)25(34-3,35-22)17-6-10-19(11-7-17)27(30)31/h4-15,26H,1-3H3
InChIKey
JODSMLPBXCWQCF-UHFFFAOYSA-N
Compound name
4-[[2,3,6-trimethoxy-2-(4-nitrophenyl)-4-oxochromen-3-yl]amino]benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.1376 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.14488 211.0
[M+Na]+ 501.12682 216.4
[M-H]- 477.13032 221.9
[M+NH4]+ 496.17142 219.9
[M+K]+ 517.10076 211.6
[M+H-H2O]+ 461.13486 203.9
[M+HCOO]- 523.13580 231.0
[M+CH3COO]- 537.15145 233.7
[M+Na-2H]- 499.11227 218.9
[M]+ 478.13705 215.5
[M]- 478.13815 215.5
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.