CID 16078048

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]-4-methyl-

Structural Information

Molecular Formula
C29H32Cl2N8O2S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)NC(=O)N5CCN(CC5)C
InChI
InChI=1S/C29H32Cl2N8O2S/c1-29(2,33-27(41)38-14-12-37(3)13-15-38)11-10-19-4-8-24(22(30)16-19)32-26(40)18-42-28-34-35-36-39(28)25-9-7-21(17-23(25)31)20-5-6-20/h4,7-9,16-17,20H,5-6,12-15,18H2,1-3H3,(H,32,40)(H,33,41)
InChIKey
QHCDQJJAMPVIAQ-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]-4-methylpiperazine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.1746 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.18188 234.1
[M+Na]+ 649.16382 244.5
[M-H]- 625.16732 237.6
[M+NH4]+ 644.20842 228.1
[M+K]+ 665.13776 231.5
[M+H-H2O]+ 609.17186 219.4
[M+HCOO]- 671.17280 229.0
[M+CH3COO]- 685.18845 235.8
[M+Na-2H]- 647.14927 228.7
[M]+ 626.17405 233.2
[M]- 626.17515 233.2
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.