CID 1588967

477329-77-4

Structural Information

Molecular Formula
C25H24N4O5S3
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=CC=C(C=C4)S(=O)(=O)N)SC5=C3CCCC5
InChI
InChI=1S/C25H24N4O5S3/c1-34-17-10-8-16(9-11-17)29-24(31)22-19-4-2-3-5-20(19)36-23(22)28-25(29)35-14-21(30)27-15-6-12-18(13-7-15)37(26,32)33/h6-13H,2-5,14H2,1H3,(H,27,30)(H2,26,32,33)
InChIKey
BPAPFKKEXAALAL-UHFFFAOYSA-N
Compound name
2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.0909 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.09818 222.5
[M+Na]+ 579.08012 229.8
[M-H]- 555.08362 228.7
[M+NH4]+ 574.12472 227.8
[M+K]+ 595.05406 221.6
[M+H-H2O]+ 539.08816 215.7
[M+HCOO]- 601.08910 225.9
[M+CH3COO]- 615.10475 228.0
[M+Na-2H]- 577.06557 227.3
[M]+ 556.09035 227.0
[M]- 556.09145 227.0
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.