CID 135483986

2-[3-[[4-[[1-[4-(4-tert-butylphenoxy)phenyl]-5-hydroxy-pyrazol-3-yl]carbamoyl]phenyl]carbamoyl]phenoxy]-5-(1,1-dimethylpropyl)benzenesulfonyl chloride

Structural Information

Molecular Formula
C44H43ClN4O7S
SMILES
CCC(C)(C)C1=CC(=C(C=C1)OC2=CC=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)NC4=NN(C(=C4)O)C5=CC=C(C=C5)OC6=CC=C(C=C6)C(C)(C)C)S(=O)(=O)Cl
InChI
InChI=1S/C44H43ClN4O7S/c1-7-44(5,6)31-15-24-37(38(26-31)57(45,53)54)56-36-10-8-9-29(25-36)42(52)46-32-16-11-28(12-17-32)41(51)47-39-27-40(50)49(48-39)33-18-22-35(23-19-33)55-34-20-13-30(14-21-34)43(2,3)4/h8-27,50H,7H2,1-6H3,(H,46,52)(H,47,48,51)
InChIKey
WPCCLHWAAMVVGQ-UHFFFAOYSA-N
Compound name
2-[3-[[4-[[1-[4-(4-tert-butylphenoxy)phenyl]-5-hydroxypyrazol-3-yl]carbamoyl]phenyl]carbamoyl]phenoxy]-5-(2-methylbutan-2-yl)benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

806.2541 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.26138 282.1
[M+Na]+ 829.24332 282.9
[M-H]- 805.24682 296.4
[M+NH4]+ 824.28792 273.9
[M+K]+ 845.21726 279.7
[M+H-H2O]+ 789.25136 269.3
[M+HCOO]- 851.25230 285.2
[M+CH3COO]- 865.26795 293.5
[M+Na-2H]- 827.22877 282.1
[M]+ 806.25355 290.2
[M]- 806.25465 290.2
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.