CID 3372016

Bptes

Structural Information

Molecular Formula
C24H24N6O2S3
SMILES
C1=CC=C(C=C1)CC(=O)NC2=NN=C(S2)CCSCCC3=NN=C(S3)NC(=O)CC4=CC=CC=C4
InChI
InChI=1S/C24H24N6O2S3/c31-19(15-17-7-3-1-4-8-17)25-23-29-27-21(34-23)11-13-33-14-12-22-28-30-24(35-22)26-20(32)16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,25,29,31)(H,26,30,32)
InChIKey
MDJIPXYRSZHCFS-UHFFFAOYSA-N
Compound name
2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

674
Patents

524.1123 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.11958 206.4
[M+Na]+ 547.10152 217.0
[M+NH4]+ 542.14612 211.7
[M+K]+ 563.07546 208.5
[M-H]- 523.10502 212.2
[M+Na-2H]- 545.08697 215.0
[M]+ 524.11175 210.6
[M]- 524.11285 210.6
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

patents stripe