CID 3706892

618432-07-8

Structural Information

Molecular Formula
C26H22ClN3O4S2
SMILES
COC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)Cl
InChI
InChI=1S/C26H22ClN3O4S2/c1-34-25(33)15-6-10-17(11-7-15)28-21(31)14-35-26-29-23-22(19-4-2-3-5-20(19)36-23)24(32)30(26)18-12-8-16(27)9-13-18/h6-13H,2-5,14H2,1H3,(H,28,31)
InChIKey
QQIGJMPTIXUMQA-UHFFFAOYSA-N
Compound name
methyl 4-[[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.07404 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.08132 220.4
[M+Na]+ 562.06326 229.0
[M-H]- 538.06676 229.0
[M+NH4]+ 557.10786 228.2
[M+K]+ 578.03720 221.5
[M+H-H2O]+ 522.07130 212.9
[M+HCOO]- 584.07224 224.2
[M+CH3COO]- 598.08789 227.5
[M+Na-2H]- 560.04871 220.1
[M]+ 539.07349 228.9
[M]- 539.07459 228.9
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.