CID 16078147

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

Structural Information

Molecular Formula
C25H21Cl2N7O3S
SMILES
C1CC1C2=CC(=C(C=C2)N3C(=NN=N3)SCC(=O)NC4=C(C=C(C=C4)C(=O)NCC5=CC=CC=[N+]5[O-])Cl)Cl
InChI
InChI=1S/C25H21Cl2N7O3S/c26-19-12-17(24(36)28-13-18-3-1-2-10-33(18)37)6-8-21(19)29-23(35)14-38-25-30-31-32-34(25)22-9-7-16(11-20(22)27)15-4-5-15/h1-3,6-12,15H,4-5,13-14H2,(H,28,36)(H,29,35)
InChIKey
OTINPLWVIJXMHD-UHFFFAOYSA-N
Compound name
3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-[(1-oxidopyridin-1-ium-2-yl)methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.0804 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.08768 215.3
[M+Na]+ 592.06962 221.2
[M-H]- 568.07312 222.2
[M+NH4]+ 587.11422 210.0
[M+K]+ 608.04356 207.0
[M+H-H2O]+ 552.07766 208.9
[M+HCOO]- 614.07860 219.4
[M+CH3COO]- 628.09425 240.8
[M+Na-2H]- 590.05507 215.7
[M]+ 569.07985 219.1
[M]- 569.08095 219.1
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.