CID 16078014

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

Structural Information

Molecular Formula
C29H32Cl2N8O2S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=CC(=C3)C4CC4)Cl)Cl)NC(=O)CN5CCNCC5
InChI
InChI=1S/C29H32Cl2N8O2S/c1-29(2,34-26(40)17-38-13-11-32-12-14-38)10-9-19-3-8-24(23(31)15-19)33-27(41)18-42-28-35-36-37-39(28)25-16-21(20-4-5-20)6-7-22(25)30/h3,6-8,15-16,20,32H,4-5,11-14,17-18H2,1-2H3,(H,33,41)(H,34,40)
InChIKey
WUZJAQJKPKAIBP-UHFFFAOYSA-N
Compound name
N-[4-[3-chloro-4-[[2-[1-(2-chloro-5-cyclopropylphenyl)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

626.1746 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.18188 229.9
[M+Na]+ 649.16382 239.2
[M-H]- 625.16732 232.1
[M+NH4]+ 644.20842 223.2
[M+K]+ 665.13776 225.9
[M+H-H2O]+ 609.17186 215.5
[M+HCOO]- 671.17280 223.8
[M+CH3COO]- 685.18845 231.0
[M+Na-2H]- 647.14927 225.3
[M]+ 626.17405 227.4
[M]- 626.17515 227.4
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.