CID 16078017

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

Structural Information

Molecular Formula
C29H31Cl2FN8O2S
SMILES
CC(C)(C#CC1=C(C(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)F)NC(=O)CN5CCNCC5
InChI
InChI=1S/C29H31Cl2FN8O2S/c1-29(2,35-24(41)16-39-13-11-33-12-14-39)10-9-19-5-7-22(26(31)27(19)32)34-25(42)17-43-28-36-37-38-40(28)23-8-6-20(15-21(23)30)18-3-4-18/h5-8,15,18,33H,3-4,11-14,16-17H2,1-2H3,(H,34,42)(H,35,41)
InChIKey
FPZAQBMOLGFQLC-UHFFFAOYSA-N
Compound name
N-[4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)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

644.16516 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.17244 229.6
[M+Na]+ 667.15438 239.4
[M-H]- 643.15788 230.9
[M+NH4]+ 662.19898 222.4
[M+K]+ 683.12832 225.8
[M+H-H2O]+ 627.16242 214.7
[M+HCOO]- 689.16336 222.7
[M+CH3COO]- 703.17901 230.6
[M+Na-2H]- 665.13983 224.3
[M]+ 644.16461 226.9
[M]- 644.16571 226.9
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.