CID 16078027

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

Structural Information

Molecular Formula
C29H32Cl2FN7O2S
SMILES
CC(C)(C#CC1=C(C(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=CC(=C3)C4CC4)Cl)Cl)F)OCCN5CCNCC5
InChI
InChI=1S/C29H32Cl2FN7O2S/c1-29(2,41-16-15-38-13-11-33-12-14-38)10-9-20-6-8-23(26(31)27(20)32)34-25(40)18-42-28-35-36-37-39(28)24-17-21(19-3-4-19)5-7-22(24)30/h5-8,17,19,33H,3-4,11-16,18H2,1-2H3,(H,34,40)
InChIKey
LHLYHEZIUOFTPU-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-5-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-3-fluoro-4-[3-methyl-3-(2-piperazin-1-ylethoxy)but-1-ynyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

631.1699 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.17718 227.6
[M+Na]+ 654.15912 238.4
[M-H]- 630.16262 228.8
[M+NH4]+ 649.20372 221.2
[M+K]+ 670.13306 224.6
[M+H-H2O]+ 614.16716 211.9
[M+HCOO]- 676.16810 220.4
[M+CH3COO]- 690.18375 229.1
[M+Na-2H]- 652.14457 221.7
[M]+ 631.16935 226.2
[M]- 631.17045 226.2
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.