CID 2060098

476484-83-0

Structural Information

Molecular Formula
C28H28N4O5S2
SMILES
CC(=O)NC1=CC(=C(C=C1)OC)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)OC
InChI
InChI=1S/C28H28N4O5S2/c1-16(33)29-17-8-13-22(37-3)21(14-17)30-24(34)15-38-28-31-26-25(20-6-4-5-7-23(20)39-26)27(35)32(28)18-9-11-19(36-2)12-10-18/h8-14H,4-7,15H2,1-3H3,(H,29,33)(H,30,34)
InChIKey
UYCNWGYILHWZEU-UHFFFAOYSA-N
Compound name
N-(5-acetamido-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-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

564.1501 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.15738 227.8
[M+Na]+ 587.13932 233.9
[M-H]- 563.14282 235.7
[M+NH4]+ 582.18392 233.0
[M+K]+ 603.11326 227.6
[M+H-H2O]+ 547.14736 218.9
[M+HCOO]- 609.14830 236.1
[M+CH3COO]- 623.16395 233.7
[M+Na-2H]- 585.12477 228.2
[M]+ 564.14955 235.4
[M]- 564.15065 235.4
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.