CID 16077922

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

Structural Information

Molecular Formula
C30H34Cl2N6O2S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)OCCN5CCCCC5
InChI
InChI=1S/C30H34Cl2N6O2S/c1-30(2,40-17-16-37-14-4-3-5-15-37)13-12-21-6-10-26(24(31)18-21)33-28(39)20-41-29-34-35-36-38(29)27-11-9-23(19-25(27)32)22-7-8-22/h6,9-11,18-19,22H,3-5,7-8,14-17,20H2,1-2H3,(H,33,39)
InChIKey
URUCWMLJUYSHFQ-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[3-methyl-3-(2-piperidin-1-ylethoxy)but-1-ynyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.1841 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.19138 230.4
[M+Na]+ 635.17332 241.3
[M-H]- 611.17682 234.7
[M+NH4]+ 630.21792 226.3
[M+K]+ 651.14726 228.0
[M+H-H2O]+ 595.18136 215.3
[M+HCOO]- 657.18230 226.1
[M+CH3COO]- 671.19795 232.9
[M+Na-2H]- 633.15877 225.1
[M]+ 612.18355 230.8
[M]- 612.18465 230.8
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.