CID 16077994

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

Structural Information

Molecular Formula
C29H31Cl2FN6O2S
SMILES
CC(C)(C#CC1=C(C(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)F)OCCN5CCCC5
InChI
InChI=1S/C29H31Cl2FN6O2S/c1-29(2,40-16-15-37-13-3-4-14-37)12-11-20-7-9-23(26(31)27(20)32)33-25(39)18-41-28-34-35-36-38(28)24-10-8-21(17-22(24)30)19-5-6-19/h7-10,17,19H,3-6,13-16,18H2,1-2H3,(H,33,39)
InChIKey
DZKYICSTXGSRKW-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-3-fluoro-4-[3-methyl-3-(2-pyrrolidin-1-ylethoxy)but-1-ynyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.15906 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.16634 228.4
[M+Na]+ 639.14828 240.9
[M-H]- 615.15178 232.9
[M+NH4]+ 634.19288 226.1
[M+K]+ 655.12222 227.5
[M+H-H2O]+ 599.15632 213.5
[M+HCOO]- 661.15726 225.3
[M+CH3COO]- 675.17291 231.8
[M+Na-2H]- 637.13373 220.7
[M]+ 616.15851 230.2
[M]- 616.15961 230.2
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.