CID 16077915

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

Structural Information

Molecular Formula
C29H30Cl2N6O2S
SMILES
C1CC1C2=CC(=C(C=C2)N3C(=NN=N3)SCC(=O)NC4=C(C=C(C=C4)C#CC5(CC5)CN6CCC(CC6)O)Cl)Cl
InChI
InChI=1S/C29H30Cl2N6O2S/c30-23-15-19(7-10-29(11-12-29)18-36-13-8-22(38)9-14-36)1-5-25(23)32-27(39)17-40-28-33-34-35-37(28)26-6-4-21(16-24(26)31)20-2-3-20/h1,4-6,15-16,20,22,38H,2-3,8-9,11-14,17-18H2,(H,32,39)
InChIKey
RCHIVHCZLPESSJ-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[2-[1-[(4-hydroxypiperidin-1-yl)methyl]cyclopropyl]ethynyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.1528 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.16008 212.1
[M+Na]+ 619.14202 225.8
[M-H]- 595.14552 218.1
[M+NH4]+ 614.18662 207.5
[M+K]+ 635.11596 212.3
[M+H-H2O]+ 579.15006 203.5
[M+HCOO]- 641.15100 210.6
[M+CH3COO]- 655.16665 215.5
[M+Na-2H]- 617.12747 208.0
[M]+ 596.15225 213.9
[M]- 596.15335 213.9
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.