CID 16078035

2-[1-(2-chloro-4-cyclopropyl-phenyl)-1h-tetrazol-5-ylsulfanyl]-n-(2-chloro-3-fluoro-4-{3-methyl-3-[2-(3-oxy-pyridin-1-yloxy)-ethoxy]-but-1-ynyl}-phenyl)-acetamide

Structural Information

Molecular Formula
C30H28Cl2FN6O4S
SMILES
CC(C)(C#CC1=C(C(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)F)OCCO[N+]5=CC=CC(=C5)O
InChI
InChI=1S/C30H27Cl2FN6O4S/c1-30(2,42-14-15-43-38-13-3-4-22(40)17-38)12-11-20-7-9-24(27(32)28(20)33)34-26(41)18-44-29-35-36-37-39(29)25-10-8-21(16-23(25)31)19-5-6-19/h3-4,7-10,13,16-17,19H,5-6,14-15,18H2,1-2H3,(H-,34,40,41)/p+1
InChIKey
WKZVVXFXVINLOS-UHFFFAOYSA-O
Compound name
2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-3-fluoro-4-[3-[2-(3-hydroxypyridin-1-ium-1-yl)oxyethoxy]-3-methylbut-1-ynyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.12537 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.13265 230.8
[M+Na]+ 680.11459 242.6
[M-H]- 656.11809 234.1
[M+NH4]+ 675.15919 224.3
[M+K]+ 696.08853 225.4
[M+H-H2O]+ 640.12263 217.9
[M+HCOO]- 702.12357 227.6
[M+CH3COO]- 716.13922 253.9
[M+Na-2H]- 678.10004 229.5
[M]+ 657.12482 233.5
[M]- 657.12592 233.5
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.