CID 2060043

476484-79-4

Structural Information

Molecular Formula
C32H29N3O4S2
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=CC=C(C=C4)OCC5=CC=CC=C5)SC6=C3CCCC6
InChI
InChI=1S/C32H29N3O4S2/c1-38-24-17-13-23(14-18-24)35-31(37)29-26-9-5-6-10-27(26)41-30(29)34-32(35)40-20-28(36)33-22-11-15-25(16-12-22)39-19-21-7-3-2-4-8-21/h2-4,7-8,11-18H,5-6,9-10,19-20H2,1H3,(H,33,36)
InChIKey
ULLGVUZKDVZMJM-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-(4-phenylmethoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.16 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.16728 233.6
[M+Na]+ 606.14922 240.2
[M-H]- 582.15272 244.0
[M+NH4]+ 601.19382 237.8
[M+K]+ 622.12316 232.3
[M+H-H2O]+ 566.15726 223.2
[M+HCOO]- 628.15820 241.9
[M+CH3COO]- 642.17385 239.2
[M+Na-2H]- 604.13467 234.0
[M]+ 583.15945 239.6
[M]- 583.16055 239.6
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.