CID 14048412

63468-11-1

Structural Information

Molecular Formula
C25H38O6
SMILES
CCCCC(CC)COC(=O)C1=CC(=C(C=C1)C(=O)O)C(=O)OCC(CC)CCCC
InChI
InChI=1S/C25H38O6/c1-5-9-11-18(7-3)16-30-24(28)20-13-14-21(23(26)27)22(15-20)25(29)31-17-19(8-4)12-10-6-2/h13-15,18-19H,5-12,16-17H2,1-4H3,(H,26,27)
InChIKey
WXSCEQXIHBEPIQ-UHFFFAOYSA-N
Compound name
2,4-bis(2-ethylhexoxycarbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.26685 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.27413 208.1
[M+Na]+ 457.25607 214.4
[M+NH4]+ 452.30067 210.2
[M+K]+ 473.23001 210.6
[M-H]- 433.25957 205.5
[M+Na-2H]- 455.24152 207.0
[M]+ 434.26630 207.7
[M]- 434.26740 207.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.