CID 16078067

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

Structural Information

Molecular Formula
C30H23Cl2F4N7O3S
SMILES
CC(C)(C#CC1=C(C(=C(C=C1)NC(=O)CSC2=NN=NN2C3=CC(=CC(=C3Cl)C(F)(F)F)C4CC4)Cl)F)NC(=O)C5=C[N+](=CC=C5)[O-]
InChI
InChI=1S/C30H23Cl2F4N7O3S/c1-29(2,38-27(45)18-4-3-11-42(46)14-18)10-9-17-7-8-21(25(32)26(17)33)37-23(44)15-47-28-39-40-41-43(28)22-13-19(16-5-6-16)12-20(24(22)31)30(34,35)36/h3-4,7-8,11-14,16H,5-6,15H2,1-2H3,(H,37,44)(H,38,45)
InChIKey
LSCGHLZDNSYHNU-UHFFFAOYSA-N
Compound name
N-[4-[3-chloro-4-[[2-[1-[2-chloro-5-cyclopropyl-3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylacetyl]amino]-2-fluorophenyl]-2-methylbut-3-yn-2-yl]-1-oxidopyridin-1-ium-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

707.0896 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.09688 234.1
[M+Na]+ 730.07882 244.2
[M-H]- 706.08232 234.0
[M+NH4]+ 725.12342 225.3
[M+K]+ 746.05276 227.0
[M+H-H2O]+ 690.08686 221.1
[M+HCOO]- 752.08780 227.6
[M+CH3COO]- 766.10345 261.8
[M+Na-2H]- 728.06427 232.6
[M]+ 707.08905 230.4
[M]- 707.09015 230.4
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.