CID 103859

Einecs 258-863-6

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
2
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 266.3
[M+Na]+ 729.32772 264.7
[M-H]- 705.33122 272.9
[M+NH4]+ 724.37232 263.7
[M+K]+ 745.30166 263.2
[M+H-H2O]+ 689.33576 256.9
[M+HCOO]- 751.33670 271.8
[M+CH3COO]- 765.35235 285.6
[M+Na-2H]- 727.31317 261.5
[M]+ 706.33795 275.4
[M]- 706.33905 275.4
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.