CID 1886899

477318-97-1

Structural Information

Molecular Formula
C28H29N3O3S2
SMILES
CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=CC(=CC(=C4)C)C)SC5=C3CCCC5
InChI
InChI=1S/C28H29N3O3S2/c1-4-34-21-11-9-20(10-12-21)31-27(33)25-22-7-5-6-8-23(22)36-26(25)30-28(31)35-16-24(32)29-19-14-17(2)13-18(3)15-19/h9-15H,4-8,16H2,1-3H3,(H,29,32)
InChIKey
LKDOQCWTTKYQFD-UHFFFAOYSA-N
Compound name
N-(3,5-dimethylphenyl)-2-[[3-(4-ethoxyphenyl)-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

519.16504 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.17232 220.0
[M+Na]+ 542.15426 234.7
[M+NH4]+ 537.19886 227.5
[M+K]+ 558.12820 223.5
[M-H]- 518.15776 226.7
[M+Na-2H]- 540.13971 226.9
[M]+ 519.16449 225.1
[M]- 519.16559 225.1
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.