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 217.4
[M+Na]+ 542.15426 231.4
[M+NH4]+ 537.19886 224.8
[M+K]+ 558.12820 221.0
[M-H]- 518.15776 223.9
[M+Na-2H]- 540.13971 224.6
[M]+ 519.16449 222.3
[M]- 519.16559 222.3
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.