CID 44429487

Chembl399387

Structural Information

Molecular Formula
C23H19ClN6O4S2
SMILES
COC(=O)CSC1=NN=C(N1NC(=O)C2=CC=C(C=C2)Cl)CC3=CSC(=N3)NC(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H19ClN6O4S2/c1-34-19(31)13-36-23-28-27-18(30(23)29-21(33)15-7-9-16(24)10-8-15)11-17-12-35-22(25-17)26-20(32)14-5-3-2-4-6-14/h2-10,12H,11,13H2,1H3,(H,29,33)(H,25,26,32)
InChIKey
AGGOMTQTYXFXQA-UHFFFAOYSA-N
Compound name
methyl 2-[[5-[(2-benzamido-1,3-thiazol-4-yl)methyl]-4-[(4-chlorobenzoyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

542.05975 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.06703 218.9
[M+Na]+ 565.04897 227.1
[M-H]- 541.05247 228.7
[M+NH4]+ 560.09357 223.5
[M+K]+ 581.02291 220.2
[M+H-H2O]+ 525.05701 210.5
[M+HCOO]- 587.05795 227.0
[M+CH3COO]- 601.07360 226.2
[M+Na-2H]- 563.03442 216.3
[M]+ 542.05920 228.2
[M]- 542.06030 228.2
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.