CID 16078077

Acetamide, 2-[3-chloro-4-[[[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenoxy]-n-[1-(phenylmethyl)-4-piperidinyl]-

Structural Information

Molecular Formula
C33H37Cl2N7O3S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)OCC(=O)NC4CCN(CC4)CC5=CC=CC=C5)Cl)Cl
InChI
InChI=1S/C33H37Cl2N7O3S/c1-33(2,3)23-9-12-29(27(35)17-23)42-32(38-39-40-42)46-21-31(44)37-28-11-10-25(18-26(28)34)45-20-30(43)36-24-13-15-41(16-14-24)19-22-7-5-4-6-8-22/h4-12,17-18,24H,13-16,19-21H2,1-3H3,(H,36,43)(H,37,44)
InChIKey
XUUZYQCYBWJIDM-UHFFFAOYSA-N
Compound name
N-(1-benzylpiperidin-4-yl)-2-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenoxy]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

681.20557 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.21285 252.5
[M+Na]+ 704.19479 255.2
[M-H]- 680.19829 260.4
[M+NH4]+ 699.23939 247.7
[M+K]+ 720.16873 247.2
[M+H-H2O]+ 664.20283 239.2
[M+HCOO]- 726.20377 249.5
[M+CH3COO]- 740.21942 254.2
[M+Na-2H]- 702.18024 248.2
[M]+ 681.20502 256.9
[M]- 681.20612 256.9
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.