CID 16078033

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

Structural Information

Molecular Formula
C30H27Cl2FN6O4S
SMILES
CC(C)(C#CC1=C(C(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)F)OCCOC5=C[N+](=CC=C5)[O-]
InChI
InChI=1S/C30H27Cl2FN6O4S/c1-30(2,43-15-14-42-22-4-3-13-38(41)17-22)12-11-20-7-9-24(27(32)28(20)33)34-26(40)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)
InChIKey
JQWNPCRNIRGAEO-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-3-fluoro-4-[3-methyl-3-[2-(1-oxidopyridin-1-ium-3-yl)oxyethoxy]but-1-ynyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.11755 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.12483 235.3
[M+Na]+ 679.10677 245.9
[M-H]- 655.11027 238.1
[M+NH4]+ 674.15137 228.4
[M+K]+ 695.08071 229.1
[M+H-H2O]+ 639.11481 223.3
[M+HCOO]- 701.11575 232.3
[M+CH3COO]- 715.13140 253.2
[M+Na-2H]- 677.09222 233.4
[M]+ 656.11700 236.2
[M]- 656.11810 236.2
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.