CID 16077905

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

Structural Information

Molecular Formula
C29H25Cl2N7O3S
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=CC=[N+](C=C5)[O-]
InChI
InChI=1S/C29H25Cl2N7O3S/c1-29(2,33-27(40)20-10-13-37(41)14-11-20)12-9-18-3-7-24(22(30)15-18)32-26(39)17-42-28-34-35-36-38(28)25-8-6-21(16-23(25)31)19-4-5-19/h3,6-8,10-11,13-16,19H,4-5,17H2,1-2H3,(H,32,39)(H,33,40)
InChIKey
IBRCUOLJGQFALH-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]-1-oxidopyridin-1-ium-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

621.1117 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.11898 232.9
[M+Na]+ 644.10092 242.9
[M-H]- 620.10442 236.8
[M+NH4]+ 639.14552 226.8
[M+K]+ 660.07486 226.0
[M+H-H2O]+ 604.10896 222.3
[M+HCOO]- 666.10990 231.2
[M+CH3COO]- 680.12555 249.7
[M+Na-2H]- 642.08637 232.1
[M]+ 621.11115 231.5
[M]- 621.11225 231.5
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.