CID 16077937

Acetamide, n-[2-chloro-4-[3-[2-(cyclobutylamino)ethoxy]-3-methyl-1-butynyl]phenyl]-2-[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]-

Structural Information

Molecular Formula
C29H32Cl2N6O2S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)OCCNC5CCC5
InChI
InChI=1S/C29H32Cl2N6O2S/c1-29(2,39-15-14-32-22-4-3-5-22)13-12-19-6-10-25(23(30)16-19)33-27(38)18-40-28-34-35-36-37(28)26-11-9-21(17-24(26)31)20-7-8-20/h6,9-11,16-17,20,22,32H,3-5,7-8,14-15,18H2,1-2H3,(H,33,38)
InChIKey
IDCDSIZLXMOITM-UHFFFAOYSA-N
Compound name
N-[2-chloro-4-[3-[2-(cyclobutylamino)ethoxy]-3-methylbut-1-ynyl]phenyl]-2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.16846 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.17574 217.7
[M+Na]+ 621.15768 226.9
[M-H]- 597.16118 222.9
[M+NH4]+ 616.20228 210.3
[M+K]+ 637.13162 218.8
[M+H-H2O]+ 581.16572 198.7
[M+HCOO]- 643.16666 216.9
[M+CH3COO]- 657.18231 256.5
[M+Na-2H]- 619.14313 214.1
[M]+ 598.16791 227.1
[M]- 598.16901 227.1
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.