CID 58800829

Ec 448-260-8

Structural Information

Molecular Formula
C32H48ClN5O3
SMILES
CCCCCCCCC(CCCCCC)C(=O)OCC(=O)NC1=CC=C(C=C1)C2=NN3C(=N2)C(=C(N3)C(C)(C)C)Cl
InChI
InChI=1S/C32H48ClN5O3/c1-6-8-10-12-13-15-17-24(16-14-11-9-7-2)31(40)41-22-26(39)34-25-20-18-23(19-21-25)29-35-30-27(33)28(32(3,4)5)36-38(30)37-29/h18-21,24,36H,6-17,22H2,1-5H3,(H,34,39)
InChIKey
GNKWZTKPIRTZBI-UHFFFAOYSA-N
Compound name
[2-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] 2-hexyldecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

585.34454 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.35182 248.0
[M+Na]+ 608.33376 255.7
[M+NH4]+ 603.37836 249.5
[M+K]+ 624.30770 253.0
[M-H]- 584.33726 246.8
[M+Na-2H]- 606.31921 248.0
[M]+ 585.34399 248.6
[M]- 585.34509 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

patents stripe