CID 16077997

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

Structural Information

Molecular Formula
C30H27ClFN7O3S
SMILES
CC1=C(C=CC(=C1F)C#CC(C)(C)NC(=O)C2=CC=[N+](C=C2)[O-])NC(=O)CSC3=NN=NN3C4=C(C=C(C=C4)C5CC5)Cl
InChI
InChI=1S/C30H27ClFN7O3S/c1-18-24(8-6-20(27(18)32)10-13-30(2,3)34-28(41)21-11-14-38(42)15-12-21)33-26(40)17-43-29-35-36-37-39(29)25-9-7-22(16-23(25)31)19-4-5-19/h6-9,11-12,14-16,19H,4-5,17H2,1-3H3,(H,33,40)(H,34,41)
InChIKey
AAPLQJJTEPSSBS-UHFFFAOYSA-N
Compound name
N-[4-[4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-2-fluoro-3-methylphenyl]-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

619.15686 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.16414 235.7
[M+Na]+ 642.14608 246.1
[M-H]- 618.14958 239.4
[M+NH4]+ 637.19068 229.2
[M+K]+ 658.12002 228.4
[M+H-H2O]+ 602.15412 224.2
[M+HCOO]- 664.15506 237.0
[M+CH3COO]- 678.17071 252.5
[M+Na-2H]- 640.13153 234.2
[M]+ 619.15631 233.2
[M]- 619.15741 233.2
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.