CID 369819

Nsc642014

Structural Information

Molecular Formula
C30H20N2O7
SMILES
C1=CC=C(C=C1)C2=CC=CC=C2C(=O)C(C3C4=CC=CC=C4C(=O)O3)C(=O)C(=O)NC5=CC=CC=C5[N+](=O)[O-]
InChI
InChI=1S/C30H20N2O7/c33-26(20-13-5-4-12-19(20)18-10-2-1-3-11-18)25(28-21-14-6-7-15-22(21)30(36)39-28)27(34)29(35)31-23-16-8-9-17-24(23)32(37)38/h1-17,25,28H,(H,31,35)
InChIKey
NXGPSBMKJWIUQL-UHFFFAOYSA-N
Compound name
N-(2-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

520.1271 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.13438 221.6
[M+Na]+ 543.11632 221.6
[M-H]- 519.11982 234.6
[M+NH4]+ 538.16092 224.7
[M+K]+ 559.09026 215.4
[M+H-H2O]+ 503.12436 214.6
[M+HCOO]- 565.12530 239.4
[M+CH3COO]- 579.14095 241.0
[M+Na-2H]- 541.10177 221.7
[M]+ 520.12655 220.0
[M]- 520.12765 220.0
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.