CID 16077923

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

Structural Information

Molecular Formula
C30H34Cl2N6O3S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)OCCN5CCC(CC5)O
InChI
InChI=1S/C30H34Cl2N6O3S/c1-30(2,41-16-15-37-13-10-23(39)11-14-37)12-9-20-3-7-26(24(31)17-20)33-28(40)19-42-29-34-35-36-38(29)27-8-6-22(18-25(27)32)21-4-5-21/h3,6-8,17-18,21,23,39H,4-5,10-11,13-16,19H2,1-2H3,(H,33,40)
InChIKey
WXNLQBJAISYBMZ-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[3-[2-(4-hydroxypiperidin-1-yl)ethoxy]-3-methylbut-1-ynyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.179 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.18628 231.3
[M+Na]+ 651.16822 242.0
[M-H]- 627.17172 235.0
[M+NH4]+ 646.21282 226.3
[M+K]+ 667.14216 229.0
[M+H-H2O]+ 611.17626 217.2
[M+HCOO]- 673.17720 226.0
[M+CH3COO]- 687.19285 233.5
[M+Na-2H]- 649.15367 225.8
[M]+ 628.17845 232.0
[M]- 628.17955 232.0
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.