CID 16078013

1-piperazineacetamide, n-[3-[3-chloro-4-[[2-[[1-(2,5-dichlorophenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-1,1-dimethyl-2-propynyl]-

Structural Information

Molecular Formula
C26H27Cl3N8O2S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=CC(=C3)Cl)Cl)Cl)NC(=O)CN4CCNCC4
InChI
InChI=1S/C26H27Cl3N8O2S/c1-26(2,32-23(38)15-36-11-9-30-10-12-36)8-7-17-3-6-21(20(29)13-17)31-24(39)16-40-25-33-34-35-37(25)22-14-18(27)4-5-19(22)28/h3-6,13-14,30H,9-12,15-16H2,1-2H3,(H,31,39)(H,32,38)
InChIKey
KZCXTIDZULUCQW-UHFFFAOYSA-N
Compound name
N-[4-[3-chloro-4-[[2-[1-(2,5-dichlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2-methylbut-3-yn-2-yl]-2-piperazin-1-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.1043 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.11158 232.1
[M+Na]+ 643.09352 237.4
[M-H]- 619.09702 230.3
[M+NH4]+ 638.13812 228.1
[M+K]+ 659.06746 228.4
[M+H-H2O]+ 603.10156 214.3
[M+HCOO]- 665.10250 218.9
[M+CH3COO]- 679.11815 231.7
[M+Na-2H]- 641.07897 225.8
[M]+ 620.10375 226.6
[M]- 620.10485 226.6
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.