CID 369825

Nsc642021

Structural Information

Molecular Formula
C31H20N2O5
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=C5C#N
InChI
InChI=1S/C31H20N2O5/c32-18-20-12-4-9-17-25(20)33-30(36)28(35)26(29-23-15-7-8-16-24(23)31(37)38-29)27(34)22-14-6-5-13-21(22)19-10-2-1-3-11-19/h1-17,26,29H,(H,33,36)
InChIKey
XBUSUHDJJXJPTO-UHFFFAOYSA-N
Compound name
N-(2-cyanophenyl)-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

500.1372 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.14448 233.0
[M+Na]+ 523.12642 239.7
[M-H]- 499.12992 242.5
[M+NH4]+ 518.17102 237.3
[M+K]+ 539.10036 231.1
[M+H-H2O]+ 483.13446 215.7
[M+HCOO]- 545.13540 246.3
[M+CH3COO]- 559.15105 237.7
[M+Na-2H]- 521.11187 228.3
[M]+ 500.13665 227.4
[M]- 500.13775 227.4
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.