CID 369263

Nsc640994

Structural Information

Molecular Formula
C33H24N2O6S
SMILES
CCOC1=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/C33H24N2O6S/c1-2-40-20-16-17-25-26(18-20)42-33(34-25)35-31(38)29(37)27(30-23-14-8-9-15-24(23)32(39)41-30)28(36)22-13-7-6-12-21(22)19-10-4-3-5-11-19/h3-18,27,30H,2H2,1H3,(H,34,35,38)
InChIKey
ZEKACKAXHHKHOA-UHFFFAOYSA-N
Compound name
N-(6-ethoxy-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

576.1355 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.14278 236.5
[M+Na]+ 599.12472 241.2
[M-H]- 575.12822 250.8
[M+NH4]+ 594.16932 241.6
[M+K]+ 615.09866 238.3
[M+H-H2O]+ 559.13276 228.0
[M+HCOO]- 621.13370 249.5
[M+CH3COO]- 635.14935 243.2
[M+Na-2H]- 597.11017 232.7
[M]+ 576.13495 243.8
[M]- 576.13605 243.8
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.