CID 16078055

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

Structural Information

Molecular Formula
C30H30Cl2F4N8O2S
SMILES
CC(C)(C#CC1=C(C(=C(C=C1)NC(=O)CSC2=NN=NN2C3=CC(=CC(=C3Cl)C4CC4)C(F)(F)F)Cl)F)NC(=O)CN5CCNCC5
InChI
InChI=1S/C30H30Cl2F4N8O2S/c1-29(2,39-23(45)15-43-11-9-37-10-12-43)8-7-18-5-6-21(26(32)27(18)33)38-24(46)16-47-28-40-41-42-44(28)22-14-19(30(34,35)36)13-20(25(22)31)17-3-4-17/h5-6,13-14,17,37H,3-4,9-12,15-16H2,1-2H3,(H,38,46)(H,39,45)
InChIKey
SOTYADKXNFLWSK-UHFFFAOYSA-N
Compound name
N-[4-[3-chloro-4-[[2-[1-[2-chloro-3-cyclopropyl-5-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylacetyl]amino]-2-fluorophenyl]-2-methylbut-3-yn-2-yl]-2-piperazin-1-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

712.1526 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.15988 232.6
[M+Na]+ 735.14182 242.1
[M-H]- 711.14532 230.9
[M+NH4]+ 730.18642 223.3
[M+K]+ 751.11576 228.5
[M+H-H2O]+ 695.14986 216.1
[M+HCOO]- 757.15080 221.8
[M+CH3COO]- 771.16645 269.3
[M+Na-2H]- 733.12727 226.9
[M]+ 712.15205 227.9
[M]- 712.15315 227.9
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.