CID 16077935

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

Structural Information

Molecular Formula
C29H33Cl2N7O2S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)OCCN5CCNCC5
InChI
InChI=1S/C29H33Cl2N7O2S/c1-29(2,40-16-15-37-13-11-32-12-14-37)10-9-20-3-7-25(23(30)17-20)33-27(39)19-41-28-34-35-36-38(28)26-8-6-22(18-24(26)31)21-4-5-21/h3,6-8,17-18,21,32H,4-5,11-16,19H2,1-2H3,(H,33,39)
InChIKey
INHBDXINFWCOIZ-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-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

613.1793 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.18658 227.9
[M+Na]+ 636.16852 238.2
[M-H]- 612.17202 230.0
[M+NH4]+ 631.21312 222.0
[M+K]+ 652.14246 224.7
[M+H-H2O]+ 596.17656 212.7
[M+HCOO]- 658.17750 221.5
[M+CH3COO]- 672.19315 229.5
[M+Na-2H]- 634.15397 222.8
[M]+ 613.17875 226.7
[M]- 613.17985 226.7
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.