CID 16077984

2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-3-fluoro-4-[3-methyl-3-[2-(4-pyridyloxy)ethoxy]but-1-ynyl]phenyl]acetamide

Structural Information

Molecular Formula
C30H27Cl2FN6O3S
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=CC=NC=C5
InChI
InChI=1S/C30H27Cl2FN6O3S/c1-30(2,42-16-15-41-22-10-13-34-14-11-22)12-9-20-5-7-24(27(32)28(20)33)35-26(40)18-43-29-36-37-38-39(29)25-8-6-21(17-23(25)31)19-3-4-19/h5-8,10-11,13-14,17,19H,3-4,15-16,18H2,1-2H3,(H,35,40)
InChIKey
WSMUEQBWDVLIGP-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-3-fluoro-4-[3-methyl-3-(2-pyridin-4-yloxyethoxy)but-1-ynyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.1226 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.12988 232.2
[M+Na]+ 663.11182 245.3
[M-H]- 639.11532 236.3
[M+NH4]+ 658.15642 227.2
[M+K]+ 679.08576 232.0
[M+H-H2O]+ 623.11986 216.4
[M+HCOO]- 685.12080 230.5
[M+CH3COO]- 699.13645 235.4
[M+Na-2H]- 661.09727 228.4
[M]+ 640.12205 236.5
[M]- 640.12315 236.5
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.