CID 1610763

477332-66-4

Structural Information

Molecular Formula
C28H29N3O3S2
SMILES
CC(C)C1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)OC
InChI
InChI=1S/C28H29N3O3S2/c1-17(2)18-8-10-19(11-9-18)29-24(32)16-35-28-30-26-25(22-6-4-5-7-23(22)36-26)27(33)31(28)20-12-14-21(34-3)15-13-20/h8-15,17H,4-7,16H2,1-3H3,(H,29,32)
InChIKey
JDMZHWRKILWKFV-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-propan-2-ylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.16504 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.17232 220.7
[M+Na]+ 542.15426 227.8
[M-H]- 518.15776 228.6
[M+NH4]+ 537.19886 228.3
[M+K]+ 558.12820 220.3
[M+H-H2O]+ 502.16230 211.9
[M+HCOO]- 564.16324 227.7
[M+CH3COO]- 578.17889 227.4
[M+Na-2H]- 540.13971 219.2
[M]+ 519.16449 226.7
[M]- 519.16559 226.7
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.