CID 16077928

1h-1,2,4-triazole-1-acetamide, 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
C27H25Cl2N9O2S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)NC(=O)CN5C=NC=N5
InChI
InChI=1S/C27H25Cl2N9O2S/c1-27(2,33-24(39)13-37-16-30-15-31-37)10-9-17-3-7-22(20(28)11-17)32-25(40)14-41-26-34-35-36-38(26)23-8-6-19(12-21(23)29)18-4-5-18/h3,6-8,11-12,15-16,18H,4-5,13-14H2,1-2H3,(H,32,40)(H,33,39)
InChIKey
NIPBSVKJMGMARQ-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-(1,2,4-triazol-1-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

609.1229 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.13018 230.4
[M+Na]+ 632.11212 243.1
[M-H]- 608.11562 234.2
[M+NH4]+ 627.15672 225.4
[M+K]+ 648.08606 230.3
[M+H-H2O]+ 592.12016 215.3
[M+HCOO]- 654.12110 229.7
[M+CH3COO]- 668.13675 233.4
[M+Na-2H]- 630.09757 226.0
[M]+ 609.12235 233.5
[M]- 609.12345 233.5
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.