CID 16077976

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

Structural Information

Molecular Formula
C29H24Cl2FN7O3S
SMILES
CC(C)(C#CC1=C(C(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)F)NC(=O)C5=CC=[N+](C=C5)[O-]
InChI
InChI=1S/C29H24Cl2FN7O3S/c1-29(2,34-27(41)19-10-13-38(42)14-11-19)12-9-18-5-7-22(25(31)26(18)32)33-24(40)16-43-28-35-36-37-39(28)23-8-6-20(15-21(23)30)17-3-4-17/h5-8,10-11,13-15,17H,3-4,16H2,1-2H3,(H,33,40)(H,34,41)
InChIKey
MAPRRJLZQHUGED-UHFFFAOYSA-N
Compound name
N-[4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-2-fluorophenyl]-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

639.10223 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.10951 232.2
[M+Na]+ 662.09145 242.6
[M-H]- 638.09495 235.2
[M+NH4]+ 657.13605 225.6
[M+K]+ 678.06539 225.4
[M+H-H2O]+ 622.09949 221.0
[M+HCOO]- 684.10043 229.6
[M+CH3COO]- 698.11608 252.8
[M+Na-2H]- 660.07690 230.7
[M]+ 639.10168 230.5
[M]- 639.10278 230.5
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.