CID 16078042

4-pyridinecarboxamide, n-[3-[3-chloro-4-[[2-[[1-[2-chloro-3-bromo-5-(tert-butyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]-3-methylphenyl]-1,1-dimethyl-2-propynyl]-, 1-oxide

Structural Information

Molecular Formula
C30H28BrCl2N7O3S
SMILES
CC(C)(C)C1=CC(=C(C(=C1)Br)Cl)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CC(C)(C)NC(=O)C4=CC=[N+](C=C4)[O-])Cl
InChI
InChI=1S/C30H28BrCl2N7O3S/c1-29(2,3)20-15-21(31)26(33)24(16-20)40-28(36-37-38-40)44-17-25(41)34-23-7-6-18(14-22(23)32)8-11-30(4,5)35-27(42)19-9-12-39(43)13-10-19/h6-7,9-10,12-16H,17H2,1-5H3,(H,34,41)(H,35,42)
InChIKey
MKOCPDTUPJUPRU-UHFFFAOYSA-N
Compound name
N-[4-[4-[[2-[1-(3-bromo-5-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-methylbut-3-yn-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

715.05347 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.06075 249.8
[M+Na]+ 738.04269 258.1
[M-H]- 714.04619 252.4
[M+NH4]+ 733.08729 247.4
[M+K]+ 754.01663 239.1
[M+H-H2O]+ 698.05073 242.4
[M+HCOO]- 760.05167 244.7
[M+CH3COO]- 774.06732 257.8
[M+Na-2H]- 736.02814 249.1
[M]+ 715.05292 262.9
[M]- 715.05402 262.9
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.