CID 103859

53918-53-9

Structural Information

Molecular Formula
C40H51ClN2O7
SMILES
CCC(C)(C)C1=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)C(C)(C)CC
InChI
InChI=1S/C40H51ClN2O7/c1-10-39(6,7)26-16-21-32(29(23-26)40(8,9)11-2)49-22-12-13-33(44)42-27-17-20-30(41)31(24-27)43-36(46)34(35(45)38(3,4)5)50-28-18-14-25(15-19-28)37(47)48/h14-21,23-24,34H,10-13,22H2,1-9H3,(H,42,44)(H,43,46)(H,47,48)
InChIKey
UHUHWJMSXWDGAT-UHFFFAOYSA-N
Compound name
4-[1-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-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

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.34578 269.1
[M+Na]+ 729.32772 275.6
[M+NH4]+ 724.37232 268.8
[M+K]+ 745.30166 272.6
[M-H]- 705.33122 270.1
[M+Na-2H]- 727.31317 271.6
[M]+ 706.33795 270.3
[M]- 706.33905 270.3
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.