CID 16077942

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

Structural Information

Molecular Formula
C29H31Cl2N7O2S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)NC(=O)CN5CCCC5
InChI
InChI=1S/C29H31Cl2N7O2S/c1-29(2,33-26(39)17-37-13-3-4-14-37)12-11-19-5-9-24(22(30)15-19)32-27(40)18-41-28-34-35-36-38(28)25-10-8-21(16-23(25)31)20-6-7-20/h5,8-10,15-16,20H,3-4,6-7,13-14,17-18H2,1-2H3,(H,32,40)(H,33,39)
InChIKey
VYTQORYAJJYKBM-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-pyrrolidin-1-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

611.1637 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.17098 231.7
[M+Na]+ 634.15292 242.7
[M-H]- 610.15642 237.2
[M+NH4]+ 629.19752 229.0
[M+K]+ 650.12686 229.8
[M+H-H2O]+ 594.16096 217.9
[M+HCOO]- 656.16190 229.6
[M+CH3COO]- 670.17755 234.7
[M+Na-2H]- 632.13837 225.1
[M]+ 611.16315 232.5
[M]- 611.16425 232.5
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.