CID 16078195

2-pyridineacetamide, n-[3-chloro-4-[[2-[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-, 1-oxide

Structural Information

Molecular Formula
C26H25Cl2N7O3S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)NC(=O)CC4=CC=CC=[N+]4[O-])Cl)Cl
InChI
InChI=1S/C26H25Cl2N7O3S/c1-26(2,3)16-7-10-22(20(28)12-16)35-25(31-32-33-35)39-15-24(37)30-21-9-8-17(13-19(21)27)29-23(36)14-18-6-4-5-11-34(18)38/h4-13H,14-15H2,1-3H3,(H,29,36)(H,30,37)
InChIKey
YLFIICOXMIKPJK-UHFFFAOYSA-N
Compound name
N-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-(1-oxidopyridin-1-ium-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.1117 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.11898 232.7
[M+Na]+ 608.10092 237.4
[M-H]- 584.10442 237.9
[M+NH4]+ 603.14552 231.0
[M+K]+ 624.07486 224.7
[M+H-H2O]+ 568.10896 225.4
[M+HCOO]- 630.10990 233.2
[M+CH3COO]- 644.12555 243.9
[M+Na-2H]- 606.08637 233.6
[M]+ 585.11115 235.8
[M]- 585.11225 235.8
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.