CID 16729263

Chembl395553

Structural Information

Molecular Formula
C31H28N12O4S4
SMILES
CC(=O)NC1=NC(=CS1)CC2=NN=C(N2NC(=O)C3=CC=CC=C3)SCSC4=NN=C(N4NC(=O)C5=CC=CC=C5)CC6=CSC(=N6)NC(=O)C
InChI
InChI=1S/C31H28N12O4S4/c1-18(44)32-28-34-22(15-48-28)13-24-36-38-30(42(24)40-26(46)20-9-5-3-6-10-20)50-17-51-31-39-37-25(14-23-16-49-29(35-23)33-19(2)45)43(31)41-27(47)21-11-7-4-8-12-21/h3-12,15-16H,13-14,17H2,1-2H3,(H,40,46)(H,41,47)(H,32,34,44)(H,33,35,45)
InChIKey
BUVYKPYRCDJPQC-UHFFFAOYSA-N
Compound name
N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

760.12396 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.13124 235.6
[M+Na]+ 783.11318 244.1
[M-H]- 759.11668 248.5
[M+NH4]+ 778.15778 232.1
[M+K]+ 799.08712 236.4
[M+H-H2O]+ 743.12122 234.7
[M+HCOO]- 805.12216 240.1
[M+CH3COO]- 819.13781 240.0
[M+Na-2H]- 781.09863 236.9
[M]+ 760.12341 242.8
[M]- 760.12451 242.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.