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 222.8
[M+Na]+ 542.15426 231.8
[M-H]- 518.15776 231.4
[M+NH4]+ 537.19886 231.0
[M+K]+ 558.12820 223.7
[M+H-H2O]+ 502.16230 214.1
[M+HCOO]- 564.16324 230.7
[M+CH3COO]- 578.17889 230.1
[M+Na-2H]- 540.13971 220.6
[M]+ 519.16449 230.1
[M]- 519.16559 230.1
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.