CID 16077867

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-(2-hydroxyethyl)acetamide

Structural Information

Molecular Formula
C28H32Cl2N6O4S
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)NCCO)Cl)Cl
InChI
InChI=1S/C28H32Cl2N6O4S/c1-27(2,3)19-7-9-23(21(30)15-19)36-26(33-34-35-36)41-17-25(39)32-22-8-6-18(14-20(22)29)10-11-28(4,5)40-16-24(38)31-12-13-37/h6-9,14-15,37H,12-13,16-17H2,1-5H3,(H,31,38)(H,32,39)
InChIKey
JJJSKHFYSCCYEI-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-(2-hydroxyethyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.15826 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.16554 247.6
[M+Na]+ 641.14748 253.3
[M-H]- 617.15098 247.8
[M+NH4]+ 636.19208 246.2
[M+K]+ 657.12142 246.4
[M+H-H2O]+ 601.15552 231.6
[M+HCOO]- 663.15646 242.0
[M+CH3COO]- 677.17211 257.4
[M+Na-2H]- 639.13293 242.5
[M]+ 618.15771 249.0
[M]- 618.15881 249.0
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.