CID 383093

Nsc671137

Structural Information

Molecular Formula
C30H24N2O7S2
SMILES
CC(=O)C1=C(C2=C(S1)N(C(=S)N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)OC(=O)C5=CC(=C(C(=C5)OC)OC)OC
InChI
InChI=1S/C30H24N2O7S2/c1-17(33)26-25(39-29(35)18-15-21(36-2)24(38-4)22(16-18)37-3)23-27(34)31(19-11-7-5-8-12-19)30(40)32(28(23)41-26)20-13-9-6-10-14-20/h5-16H,1-4H3
InChIKey
BUVBZSKYBAXWIN-UHFFFAOYSA-N
Compound name
(6-acetyl-4-oxo-1,3-diphenyl-2-sulfanylidenethieno[2,3-d]pyrimidin-5-yl) 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.1025 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.10978 239.1
[M+Na]+ 611.09172 248.8
[M-H]- 587.09522 251.2
[M+NH4]+ 606.13632 242.8
[M+K]+ 627.06566 243.0
[M+H-H2O]+ 571.09976 229.2
[M+HCOO]- 633.10070 249.3
[M+CH3COO]- 647.11635 246.4
[M+Na-2H]- 609.07717 235.5
[M]+ 588.10195 252.0
[M]- 588.10305 252.0
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.