CID 1557134

477331-48-9

Structural Information

Molecular Formula
C28H29N3O3S2
SMILES
CC1=CC(=C(C(=C1)C)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)OC)C
InChI
InChI=1S/C28H29N3O3S2/c1-16-13-17(2)25(18(3)14-16)29-23(32)15-35-28-30-26-24(21-7-5-6-8-22(21)36-26)27(33)31(28)19-9-11-20(34-4)12-10-19/h9-14H,5-8,15H2,1-4H3,(H,29,32)
InChIKey
IWMKOWNBSTVXKO-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-(2,4,6-trimethylphenyl)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 221.4
[M+Na]+ 542.15426 236.4
[M+NH4]+ 537.19886 228.9
[M+K]+ 558.12820 225.3
[M-H]- 518.15776 228.2
[M+Na-2H]- 540.13971 228.0
[M]+ 519.16449 226.6
[M]- 519.16559 226.6
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.