CID 16077926

1,2,3-thiadiazole-4-carboxamide, 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
C26H22Cl2N8O2S2
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)NC(=O)C5=CSN=N5
InChI
InChI=1S/C26H22Cl2N8O2S2/c1-26(2,30-24(38)21-13-40-35-31-21)10-9-15-3-7-20(18(27)11-15)29-23(37)14-39-25-32-33-34-36(25)22-8-6-17(12-19(22)28)16-4-5-16/h3,6-8,11-13,16H,4-5,14H2,1-2H3,(H,29,37)(H,30,38)
InChIKey
LKZQZGBRVXGINE-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]thiadiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.0684 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.07568 226.9
[M+Na]+ 635.05762 241.0
[M-H]- 611.06112 232.8
[M+NH4]+ 630.10222 224.2
[M+K]+ 651.03156 228.8
[M+H-H2O]+ 595.06566 214.8
[M+HCOO]- 657.06660 224.2
[M+CH3COO]- 671.08225 231.0
[M+Na-2H]- 633.04307 223.0
[M]+ 612.06785 230.9
[M]- 612.06895 230.9
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.