CID 16078105

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

Structural Information

Molecular Formula
C28H27Cl2N7O3S
SMILES
CN(CCC1=CC=NC=C1)C(=O)COC2=CC(=C(C=C2)NC(=O)CSC3=NN=NN3C4=C(C=C(C=C4)C5CC5)Cl)Cl
InChI
InChI=1S/C28H27Cl2N7O3S/c1-36(13-10-18-8-11-31-12-9-18)27(39)16-40-21-5-6-24(22(29)15-21)32-26(38)17-41-28-33-34-35-37(28)25-7-4-20(14-23(25)30)19-2-3-19/h4-9,11-12,14-15,19H,2-3,10,13,16-17H2,1H3,(H,32,38)
InChIKey
ANJMNBNBYAKSPB-UHFFFAOYSA-N
Compound name
2-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenoxy]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

611.1273 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.13458 230.1
[M+Na]+ 634.11652 236.7
[M-H]- 610.12002 239.4
[M+NH4]+ 629.16112 224.9
[M+K]+ 650.09046 228.1
[M+H-H2O]+ 594.12456 218.7
[M+HCOO]- 656.12550 235.1
[M+CH3COO]- 670.14115 234.4
[M+Na-2H]- 632.10197 226.9
[M]+ 611.12675 240.7
[M]- 611.12785 240.7
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.