CID 16078103

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

Structural Information

Molecular Formula
C27H25Cl2N7O3S
SMILES
C1CC1C2=CC(=C(C=C2)N3C(=NN=N3)SCC(=O)NC4=C(C=C(C=C4)OCC(=O)NCCC5=CN=CC=C5)Cl)Cl
InChI
InChI=1S/C27H25Cl2N7O3S/c28-21-13-20(39-15-25(37)31-11-9-17-2-1-10-30-14-17)6-7-23(21)32-26(38)16-40-27-33-34-35-36(27)24-8-5-19(12-22(24)29)18-3-4-18/h1-2,5-8,10,12-14,18H,3-4,9,11,15-16H2,(H,31,37)(H,32,38)
InChIKey
BKXCICFLGGBNLS-UHFFFAOYSA-N
Compound name
2-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenoxy]-N-(2-pyridin-3-ylethyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.1117 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.11898 225.3
[M+Na]+ 620.10092 232.3
[M-H]- 596.10442 233.4
[M+NH4]+ 615.14552 220.2
[M+K]+ 636.07486 222.7
[M+H-H2O]+ 580.10896 214.3
[M+HCOO]- 642.10990 230.3
[M+CH3COO]- 656.12555 229.6
[M+Na-2H]- 618.08637 223.2
[M]+ 597.11115 234.4
[M]- 597.11225 234.4
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.