CID 6477516

Nsc679247

Structural Information

Molecular Formula
C35H30N2O11S3
SMILES
CC(=O)OCC1C(C(C(C(O1)SC2=N/C(=C/C3=CC4=C(S3)SC5=CC=CC=C5C4=O)/C(=O)N2C6=CC=CC=C6)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C35H30N2O11S3/c1-17(38)44-16-26-29(45-18(2)39)30(46-19(3)40)31(47-20(4)41)33(48-26)51-35-36-25(32(43)37(35)21-10-6-5-7-11-21)15-22-14-24-28(42)23-12-8-9-13-27(23)50-34(24)49-22/h5-15,26,29-31,33H,16H2,1-4H3/b25-15+
InChIKey
FGAPTRDRAHEHJH-MFKUBSTISA-N
Compound name
[3,4,5-triacetyloxy-6-[(4E)-5-oxo-4-[(4-oxothieno[2,3-b]thiochromen-2-yl)methylidene]-1-phenylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

750.1012 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.10848 264.5
[M+Na]+ 773.09042 267.4
[M-H]- 749.09392 274.9
[M+NH4]+ 768.13502 262.7
[M+K]+ 789.06436 266.3
[M+H-H2O]+ 733.09846 260.4
[M+HCOO]- 795.09940 262.8
[M+CH3COO]- 809.11505 277.1
[M+Na-2H]- 771.07587 260.7
[M]+ 750.10065 276.8
[M]- 750.10175 276.8
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.