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 228.4
[M+Na]+ 570.18557 234.6
[M-H]- 546.18907 235.9
[M+NH4]+ 565.23017 234.8
[M+K]+ 586.15951 226.7
[M+H-H2O]+ 530.19361 219.3
[M+HCOO]- 592.19455 234.8
[M+CH3COO]- 606.21020 234.2
[M+Na-2H]- 568.17102 226.1
[M]+ 547.19580 234.9
[M]- 547.19690 234.9
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.