CID 495041

Nsc642022

Structural Information

Molecular Formula
C32H22N2O6S
SMILES
COC1=CC2=C(C=C1)N=C(S2)NC(=O)C(=O)C(C3C4=CC=CC=C4C(=O)O3)C(=O)C5=CC=CC=C5C6=CC=CC=C6
InChI
InChI=1S/C32H22N2O6S/c1-39-19-15-16-24-25(17-19)41-32(33-24)34-30(37)28(36)26(29-22-13-7-8-14-23(22)31(38)40-29)27(35)21-12-6-5-11-20(21)18-9-3-2-4-10-18/h2-17,26,29H,1H3,(H,33,34,37)
InChIKey
BLJDQTUQBFVYHN-UHFFFAOYSA-N
Compound name
N-(6-methoxy-1,3-benzothiazol-2-yl)-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

562.1199 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.12718 232.4
[M+Na]+ 585.10912 237.6
[M-H]- 561.11262 246.9
[M+NH4]+ 580.15372 238.1
[M+K]+ 601.08306 234.8
[M+H-H2O]+ 545.11716 224.1
[M+HCOO]- 607.11810 245.7
[M+CH3COO]- 621.13375 239.6
[M+Na-2H]- 583.09457 229.0
[M]+ 562.11935 239.4
[M]- 562.12045 239.4
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.