CID 16077868

2-[3-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]-1,1-dimethyl-prop-2-ynoxy]-n,n-dimethyl-acetamide

Structural Information

Molecular Formula
C28H32Cl2N6O3S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CC(C)(C)OCC(=O)N(C)C)Cl)Cl
InChI
InChI=1S/C28H32Cl2N6O3S/c1-27(2,3)19-9-11-23(21(30)15-19)36-26(32-33-34-36)40-17-24(37)31-22-10-8-18(14-20(22)29)12-13-28(4,5)39-16-25(38)35(6)7/h8-11,14-15H,16-17H2,1-7H3,(H,31,37)
InChIKey
FKXLWDXXGPBFPE-UHFFFAOYSA-N
Compound name
2-[4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-methylbut-3-yn-2-yl]oxy-N,N-dimethylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.1634 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.17068 245.7
[M+Na]+ 625.15262 252.4
[M-H]- 601.15612 248.2
[M+NH4]+ 620.19722 246.1
[M+K]+ 641.12656 246.1
[M+H-H2O]+ 585.16066 229.0
[M+HCOO]- 647.16160 241.5
[M+CH3COO]- 661.17725 259.9
[M+Na-2H]- 623.13807 239.8
[M]+ 602.16285 248.6
[M]- 602.16395 248.6
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.