CID 9571408

Nsc653415

Structural Information

Molecular Formula
C29H21N5O3S3
SMILES
CC1=CC=C(C=C1)N2C(=O)/C(=C\3/N(C4=C(S3)C(=O)N(C=N4)/N=C/C5=CC=C(C=C5)OC)C6=CC=CC=C6)/SC2=S
InChI
InChI=1S/C29H21N5O3S3/c1-18-8-12-21(13-9-18)34-27(36)24(40-29(34)38)28-33(20-6-4-3-5-7-20)25-23(39-28)26(35)32(17-30-25)31-16-19-10-14-22(37-2)15-11-19/h3-17H,1-2H3/b28-24+,31-16+
InChIKey
PGIISAGFIVWKIY-LJVFCPPBSA-N
Compound name
(2E)-6-[(E)-(4-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.0806 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.08788 237.2
[M+Na]+ 606.06982 248.9
[M-H]- 582.07332 249.7
[M+NH4]+ 601.11442 241.9
[M+K]+ 622.04376 238.0
[M+H-H2O]+ 566.07786 230.1
[M+HCOO]- 628.07880 242.2
[M+CH3COO]- 642.09445 243.6
[M+Na-2H]- 604.05527 231.8
[M]+ 583.08005 240.8
[M]- 583.08115 240.8
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.