CID 369830

Nsc642027

Structural Information

Molecular Formula
C31H22N2O7
SMILES
CC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)C(=O)C(C2C3=CC=CC=C3C(=O)O2)C(=O)C4=CC=CC=C4C5=CC=CC=C5
InChI
InChI=1S/C31H22N2O7/c1-18-17-20(33(38)39)15-16-25(18)32-30(36)28(35)26(29-23-13-7-8-14-24(23)31(37)40-29)27(34)22-12-6-5-11-21(22)19-9-3-2-4-10-19/h2-17,26,29H,1H3,(H,32,36)
InChIKey
VIMRAHCTUDYZIT-UHFFFAOYSA-N
Compound name
N-(2-methyl-4-nitrophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-(2-phenylphenyl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.1427 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.14998 226.7
[M+Na]+ 557.13192 227.1
[M-H]- 533.13542 239.9
[M+NH4]+ 552.17652 229.5
[M+K]+ 573.10586 220.8
[M+H-H2O]+ 517.13996 219.7
[M+HCOO]- 579.14090 244.1
[M+CH3COO]- 593.15655 245.1
[M+Na-2H]- 555.11737 225.7
[M]+ 534.14215 225.8
[M]- 534.14325 225.8
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.