CID 3745207

618432-34-1

Structural Information

Molecular Formula
C30H33N3O3S2
SMILES
CCC(C)C1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)OCC
InChI
InChI=1S/C30H33N3O3S2/c1-4-19(3)20-10-12-21(13-11-20)31-26(34)18-37-30-32-28-27(24-8-6-7-9-25(24)38-28)29(35)33(30)22-14-16-23(17-15-22)36-5-2/h10-17,19H,4-9,18H2,1-3H3,(H,31,34)
InChIKey
PEMWROILCXFMTN-UHFFFAOYSA-N
Compound name
N-(4-butan-2-ylphenyl)-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

547.19635 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.20363 225.5
[M+Na]+ 570.18557 239.1
[M+NH4]+ 565.23017 232.6
[M+K]+ 586.15951 228.2
[M-H]- 546.18907 231.9
[M+Na-2H]- 568.17102 232.2
[M]+ 547.19580 230.3
[M]- 547.19690 230.3
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.