CID 384559

Nsc674573

Structural Information

Molecular Formula
C36H27N3O4S
SMILES
COC1=C(C=CC(=C1)C2N(C(=O)CS2)C3=CC=C(C=C3)C4=CC=C(C=C4)N5C(=NC6=CC=CC=C6C5=O)C7=CC=CC=C7)O
InChI
InChI=1S/C36H27N3O4S/c1-43-32-21-26(15-20-31(32)40)36-38(33(41)22-44-36)27-16-11-23(12-17-27)24-13-18-28(19-14-24)39-34(25-7-3-2-4-8-25)37-30-10-6-5-9-29(30)35(39)42/h2-21,36,40H,22H2,1H3
InChIKey
TVRGVWFTEIFEHA-UHFFFAOYSA-N
Compound name
2-(4-hydroxy-3-methoxyphenyl)-3-[4-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]phenyl]-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.17224 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.17952 246.3
[M+Na]+ 620.16146 253.9
[M-H]- 596.16496 260.5
[M+NH4]+ 615.20606 246.0
[M+K]+ 636.13540 244.7
[M+H-H2O]+ 580.16950 232.0
[M+HCOO]- 642.17044 255.7
[M+CH3COO]- 656.18609 251.2
[M+Na-2H]- 618.14691 241.7
[M]+ 597.17169 247.4
[M]- 597.17279 247.4
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.