CID 16729264

Chembl244070

Structural Information

Molecular Formula
C41H32N12O4S4
SMILES
C1=CC=C(C=C1)C(=O)NC2=NC(=CS2)CC3=NN=C(N3NC(=O)C4=CC=CC=C4)SCSC5=NN=C(N5NC(=O)C6=CC=CC=C6)CC7=CSC(=N7)NC(=O)C8=CC=CC=C8
InChI
InChI=1S/C41H32N12O4S4/c54-34(26-13-5-1-6-14-26)44-38-42-30(23-58-38)21-32-46-48-40(52(32)50-36(56)28-17-9-3-10-18-28)60-25-61-41-49-47-33(53(41)51-37(57)29-19-11-4-12-20-29)22-31-24-59-39(43-31)45-35(55)27-15-7-2-8-16-27/h1-20,23-24H,21-22,25H2,(H,50,56)(H,51,57)(H,42,44,54)(H,43,45,55)
InChIKey
MWLCAVCUTIYDIO-UHFFFAOYSA-N
Compound name
N-[4-[[4-benzamido-5-[[4-benzamido-5-[(2-benzamido-1,3-thiazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

884.1552 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.16248 247.9
[M+Na]+ 907.14442 265.7
[M-H]- 883.14792 248.9
[M+NH4]+ 902.18902 255.5
[M+K]+ 923.11836 256.1
[M+H-H2O]+ 867.15246 236.7
[M+HCOO]- 929.15340 256.2
[M+CH3COO]- 943.16905 258.7
[M+Na-2H]- 905.12987 248.9
[M]+ 884.15465 300.0
[M]- 884.15575 300.0
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.