CID 16078144

3-chloro-4-[[2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-n-[2-(1-oxidopyridin-1-ium-4-yl)ethyl]benzamide

Structural Information

Molecular Formula
C26H23Cl2N7O3S
SMILES
C1CC1C2=CC(=C(C=C2)N3C(=NN=N3)SCC(=O)NC4=C(C=C(C=C4)C(=O)NCCC5=CC=[N+](C=C5)[O-])Cl)Cl
InChI
InChI=1S/C26H23Cl2N7O3S/c27-20-14-19(25(37)29-10-7-16-8-11-34(38)12-9-16)3-5-22(20)30-24(36)15-39-26-31-32-33-35(26)23-6-4-18(13-21(23)28)17-1-2-17/h3-6,8-9,11-14,17H,1-2,7,10,15H2,(H,29,37)(H,30,36)
InChIKey
IKVKPFOKXRMSDT-UHFFFAOYSA-N
Compound name
3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-[2-(1-oxidopyridin-1-ium-4-yl)ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.096 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.10328 218.8
[M+Na]+ 606.08522 224.2
[M-H]- 582.08872 225.5
[M+NH4]+ 601.12982 212.9
[M+K]+ 622.05916 209.9
[M+H-H2O]+ 566.09326 212.2
[M+HCOO]- 628.09420 222.5
[M+CH3COO]- 642.10985 243.4
[M+Na-2H]- 604.07067 218.8
[M]+ 583.09545 222.8
[M]- 583.09655 222.8
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.