CID 16077971

3-butynamide, 4-[3-chloro-4-[[[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl-n-[3-(2-oxo-1-pyrrolidinyl)propyl]-

Structural Information

Molecular Formula
C31H33Cl2N7O3S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)C(=O)NCCCN5CCCC5=O
InChI
InChI=1S/C31H33Cl2N7O3S/c1-31(2,29(43)34-14-4-16-39-15-3-5-28(39)42)13-12-20-6-10-25(23(32)17-20)35-27(41)19-44-30-36-37-38-40(30)26-11-9-22(18-24(26)33)21-7-8-21/h6,9-11,17-18,21H,3-5,7-8,14-16,19H2,1-2H3,(H,34,43)(H,35,41)
InChIKey
REBTZGQLLGUXBH-UHFFFAOYSA-N
Compound name
4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]but-3-ynamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

653.17426 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.18154 241.3
[M+Na]+ 676.16348 251.9
[M-H]- 652.16698 247.0
[M+NH4]+ 671.20808 237.3
[M+K]+ 692.13742 239.0
[M+H-H2O]+ 636.17152 227.9
[M+HCOO]- 698.17246 238.9
[M+CH3COO]- 712.18811 243.7
[M+Na-2H]- 674.14893 233.8
[M]+ 653.17371 243.5
[M]- 653.17481 243.5
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.