CID 16077873

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-isoxazol-3-yl-acetamide

Structural Information

Molecular Formula
C29H29Cl2N7O4S
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)NC4=NOC=C4)Cl)Cl
InChI
InChI=1S/C29H29Cl2N7O4S/c1-28(2,3)19-7-9-23(21(31)15-19)38-27(34-36-37-38)43-17-26(40)32-22-8-6-18(14-20(22)30)10-12-29(4,5)41-16-25(39)33-24-11-13-42-35-24/h6-9,11,13-15H,16-17H2,1-5H3,(H,32,40)(H,33,35,39)
InChIKey
GOXMTTKOJCJLES-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-(1,2-oxazol-3-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.1379 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.14518 253.3
[M+Na]+ 664.12712 260.9
[M-H]- 640.13062 257.0
[M+NH4]+ 659.17172 250.5
[M+K]+ 680.10106 254.8
[M+H-H2O]+ 624.13516 235.6
[M+HCOO]- 686.13610 249.4
[M+CH3COO]- 700.15175 260.1
[M+Na-2H]- 662.11257 247.8
[M]+ 641.13735 256.7
[M]- 641.13845 256.7
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.