CID 16077944

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

Structural Information

Molecular Formula
C30H33Cl2N7O3S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)NC(=O)CN5CCC(CC5)O
InChI
InChI=1S/C30H33Cl2N7O3S/c1-30(2,34-27(41)17-38-13-10-22(40)11-14-38)12-9-19-3-7-25(23(31)15-19)33-28(42)18-43-29-35-36-37-39(29)26-8-6-21(16-24(26)32)20-4-5-20/h3,6-8,15-16,20,22,40H,4-5,10-11,13-14,17-18H2,1-2H3,(H,33,42)(H,34,41)
InChIKey
ZKZJQZOGXHQDMZ-UHFFFAOYSA-N
Compound name
N-[4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2-methylbut-3-yn-2-yl]-2-(4-hydroxypiperidin-1-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.17426 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.18154 233.4
[M+Na]+ 664.16348 243.1
[M-H]- 640.16698 237.2
[M+NH4]+ 659.20808 227.6
[M+K]+ 680.13742 230.3
[M+H-H2O]+ 624.17152 220.1
[M+HCOO]- 686.17246 228.4
[M+CH3COO]- 700.18811 235.1
[M+Na-2H]- 662.14893 228.4
[M]+ 641.17371 232.8
[M]- 641.17481 232.8
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.