CID 3675572

578746-77-7

Structural Information

Molecular Formula
C23H26N4O4S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=C(C=CC(=C3)NC(=O)C)OC)SC4=C2CCCC4
InChI
InChI=1S/C23H26N4O4S2/c1-4-27-22(30)20-15-7-5-6-8-18(15)33-21(20)26-23(27)32-12-19(29)25-16-11-14(24-13(2)28)9-10-17(16)31-3/h9-11H,4-8,12H2,1-3H3,(H,24,28)(H,25,29)
InChIKey
UPOKZDWMTSBKDA-UHFFFAOYSA-N
Compound name
N-(5-acetamido-2-methoxyphenyl)-2-[(3-ethyl-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

486.13956 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.14684 209.8
[M+Na]+ 509.12878 216.6
[M-H]- 485.13228 214.8
[M+NH4]+ 504.17338 218.8
[M+K]+ 525.10272 210.3
[M+H-H2O]+ 469.13682 202.1
[M+HCOO]- 531.13776 218.1
[M+CH3COO]- 545.15341 240.9
[M+Na-2H]- 507.11423 209.8
[M]+ 486.13901 216.7
[M]- 486.14011 216.7
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.