CID 1990288

578701-26-5

Structural Information

Molecular Formula
C27H25N3O4S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=C(C=C4C5=CC=CC=C5OC4=C3)OC)SC6=C2CCCC6
InChI
InChI=1S/C27H25N3O4S2/c1-3-30-26(32)24-16-9-5-7-11-22(16)36-25(24)29-27(30)35-14-23(31)28-18-13-20-17(12-21(18)33-2)15-8-4-6-10-19(15)34-20/h4,6,8,10,12-13H,3,5,7,9,11,14H2,1-2H3,(H,28,31)
InChIKey
OZFDJXRKKUYTFW-UHFFFAOYSA-N
Compound name
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.12866 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.13594 217.8
[M+Na]+ 542.11788 228.8
[M-H]- 518.12138 226.8
[M+NH4]+ 537.16248 228.9
[M+K]+ 558.09182 223.5
[M+H-H2O]+ 502.12592 212.3
[M+HCOO]- 564.12686 226.5
[M+CH3COO]- 578.14251 226.5
[M+Na-2H]- 540.10333 219.1
[M]+ 519.12811 229.3
[M]- 519.12921 229.3
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.