CID 16077999

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

Structural Information

Molecular Formula
C30H28ClN7O3S
SMILES
CC1=C(C=CC(=C1)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/C30H28ClN7O3S/c1-19-16-20(10-13-30(2,3)33-28(40)22-11-14-37(41)15-12-22)4-8-25(19)32-27(39)18-42-29-34-35-36-38(29)26-9-7-23(17-24(26)31)21-5-6-21/h4,7-9,11-12,14-17,21H,5-6,18H2,1-3H3,(H,32,39)(H,33,40)
InChIKey
KBABZASZUASESZ-UHFFFAOYSA-N
Compound name
N-[4-[4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-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

601.16626 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.17354 236.0
[M+Na]+ 624.15548 246.0
[M-H]- 600.15898 240.6
[M+NH4]+ 619.20008 230.0
[M+K]+ 640.12942 228.6
[M+H-H2O]+ 584.16352 225.0
[M+HCOO]- 646.16446 238.2
[M+CH3COO]- 660.18011 249.4
[M+Na-2H]- 622.14093 235.2
[M]+ 601.16571 233.7
[M]- 601.16681 233.7
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.