CID 369828

Nsc642025

Structural Information

Molecular Formula
C31H22ClNO5
SMILES
CC1=C(C=CC=C1Cl)NC(=O)C(=O)C(C2C3=CC=CC=C3C(=O)O2)C(=O)C4=CC=CC=C4C5=CC=CC=C5
InChI
InChI=1S/C31H22ClNO5/c1-18-24(32)16-9-17-25(18)33-30(36)28(35)26(29-22-14-7-8-15-23(22)31(37)38-29)27(34)21-13-6-5-12-20(21)19-10-3-2-4-11-19/h2-17,26,29H,1H3,(H,33,36)
InChIKey
PNIPJUBRKOHMKJ-UHFFFAOYSA-N
Compound name
N-(3-chloro-2-methylphenyl)-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

523.11865 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.12593 226.6
[M+Na]+ 546.10787 231.6
[M-H]- 522.11137 240.5
[M+NH4]+ 541.15247 232.8
[M+K]+ 562.08181 226.9
[M+H-H2O]+ 506.11591 216.7
[M+HCOO]- 568.11685 239.5
[M+CH3COO]- 582.13250 234.0
[M+Na-2H]- 544.09332 222.4
[M]+ 523.11810 230.6
[M]- 523.11920 230.6
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.