CID 16078047

1-piperazinecarboxamide, 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
C28H30Cl2N8O2S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)NC(=O)N5CCNCC5
InChI
InChI=1S/C28H30Cl2N8O2S/c1-28(2,33-26(40)37-13-11-31-12-14-37)10-9-18-3-7-23(21(29)15-18)32-25(39)17-41-27-34-35-36-38(27)24-8-6-20(16-22(24)30)19-4-5-19/h3,6-8,15-16,19,31H,4-5,11-14,17H2,1-2H3,(H,32,39)(H,33,40)
InChIKey
XORBYRLFUVWMMJ-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]piperazine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.15894 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.16622 227.9
[M+Na]+ 635.14816 237.8
[M-H]- 611.15166 230.3
[M+NH4]+ 630.19276 221.8
[M+K]+ 651.12210 224.5
[M+H-H2O]+ 595.15620 213.7
[M+HCOO]- 657.15714 222.1
[M+CH3COO]- 671.17279 229.4
[M+Na-2H]- 633.13361 223.6
[M]+ 612.15839 225.2
[M]- 612.15949 225.2
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.