CID 92562

56912-33-5

Structural Information

Molecular Formula
C40H51ClN2O7
SMILES
CCCCCC1=CC(=C(C=C1)OCCCC(=O)NC2=CC(=C(C=C2)Cl)NC(=O)C(C(=O)C(C)(C)C)OC3=CC=C(C=C3)C(=O)O)CCCCC
InChI
InChI=1S/C40H51ClN2O7/c1-6-8-10-13-27-16-23-34(29(25-27)14-11-9-7-2)49-24-12-15-35(44)42-30-19-22-32(41)33(26-30)43-38(46)36(37(45)40(3,4)5)50-31-20-17-28(18-21-31)39(47)48/h16-23,25-26,36H,6-15,24H2,1-5H3,(H,42,44)(H,43,46)(H,47,48)
InChIKey
DVHHNFRIVCLAGN-UHFFFAOYSA-N
Compound name
4-[1-[2-chloro-5-[4-(2,4-dipentylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.3385 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.34578 274.6
[M+Na]+ 729.32772 281.9
[M+NH4]+ 724.37232 274.7
[M+K]+ 745.30166 276.1
[M-H]- 705.33122 276.7
[M+Na-2H]- 727.31317 276.6
[M]+ 706.33795 276.0
[M]- 706.33905 276.0
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.