CID 16078109

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

Structural Information

Molecular Formula
C28H27Cl2N7O4S
SMILES
CN(CCC1=CC=[N+](C=C1)[O-])C(=O)COC2=CC(=C(C=C2)NC(=O)CSC3=NN=NN3C4=C(C=C(C=C4)C5CC5)Cl)Cl
InChI
InChI=1S/C28H27Cl2N7O4S/c1-35(11-8-18-9-12-36(40)13-10-18)27(39)16-41-21-5-6-24(22(29)15-21)31-26(38)17-42-28-32-33-34-37(28)25-7-4-20(14-23(25)30)19-2-3-19/h4-7,9-10,12-15,19H,2-3,8,11,16-17H2,1H3,(H,31,38)
InChIKey
AOFWVYFUMILCDA-UHFFFAOYSA-N
Compound name
2-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenoxy]-N-methyl-N-[2-(1-oxidopyridin-1-ium-4-yl)ethyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.12225 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.12953 229.0
[M+Na]+ 650.11147 233.1
[M-H]- 626.11497 236.8
[M+NH4]+ 645.15607 221.8
[M+K]+ 666.08541 220.4
[M+H-H2O]+ 610.11951 222.0
[M+HCOO]- 672.12045 232.7
[M+CH3COO]- 686.13610 253.0
[M+Na-2H]- 648.09692 228.1
[M]+ 627.12170 235.9
[M]- 627.12280 235.9
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.