CID 4516672

476484-81-8

Structural Information

Molecular Formula
C32H27N3O5S2
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=C(C=C5C6=CC=CC=C6OC5=C4)OC)SC7=C3CCCC7
InChI
InChI=1S/C32H27N3O5S2/c1-38-19-13-11-18(12-14-19)35-31(37)29-21-8-4-6-10-27(21)42-30(29)34-32(35)41-17-28(36)33-23-16-25-22(15-26(23)39-2)20-7-3-5-9-24(20)40-25/h3,5,7,9,11-16H,4,6,8,10,17H2,1-2H3,(H,33,36)
InChIKey
UFYBYFDHBPJNML-UHFFFAOYSA-N
Compound name
N-(2-methoxydibenzofuran-3-yl)-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.1392 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.14648 234.8
[M+Na]+ 620.12842 251.1
[M+NH4]+ 615.17302 242.6
[M+K]+ 636.10236 241.8
[M-H]- 596.13192 243.5
[M+Na-2H]- 618.11387 240.9
[M]+ 597.13865 240.9
[M]- 597.13975 240.9
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.