CID 1630873

578747-75-8

Structural Information

Molecular Formula
C26H28N6O4S3
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=NC(=NC(=C4)C)C)SC5=C2CCCC5
InChI
InChI=1S/C26H28N6O4S3/c1-4-32-25(34)23-19-7-5-6-8-20(19)38-24(23)30-26(32)37-14-22(33)29-17-9-11-18(12-10-17)39(35,36)31-21-13-15(2)27-16(3)28-21/h9-13H,4-8,14H2,1-3H3,(H,29,33)(H,27,28,31)
InChIKey
SAJLRBWNWICFDR-UHFFFAOYSA-N
Compound name
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-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

584.1334 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.14068 229.4
[M+Na]+ 607.12262 237.6
[M-H]- 583.12612 234.1
[M+NH4]+ 602.16722 231.8
[M+K]+ 623.09656 228.1
[M+H-H2O]+ 567.13066 222.3
[M+HCOO]- 629.13160 230.6
[M+CH3COO]- 643.14725 234.0
[M+Na-2H]- 605.10807 233.4
[M]+ 584.13285 234.8
[M]- 584.13395 234.8
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.