CID 384551

Nsc674565

Structural Information

Molecular Formula
C38H31N3O5S
SMILES
COC1=CC(=CC(=C1OC)OC)C2N(C(=O)CS2)C3=CC=C(C=C3)C4=CC=C(C=C4)N5C(=NC6=CC=CC=C6C5=O)C7=CC=CC=C7
InChI
InChI=1S/C38H31N3O5S/c1-44-32-21-27(22-33(45-2)35(32)46-3)38-40(34(42)23-47-38)28-17-13-24(14-18-28)25-15-19-29(20-16-25)41-36(26-9-5-4-6-10-26)39-31-12-8-7-11-30(31)37(41)43/h4-22,38H,23H2,1-3H3
InChIKey
JOCAIIVMSZKDFV-UHFFFAOYSA-N
Compound name
3-[4-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]phenyl]-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.1984 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.20568 258.9
[M+Na]+ 664.18762 266.1
[M-H]- 640.19112 274.1
[M+NH4]+ 659.23222 257.4
[M+K]+ 680.16156 258.3
[M+H-H2O]+ 624.19566 243.5
[M+HCOO]- 686.19660 268.8
[M+CH3COO]- 700.21225 263.3
[M+Na-2H]- 662.17307 253.0
[M]+ 641.19785 263.5
[M]- 641.19895 263.5
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.