CID 67875489

4,4'-(((cyclohexane-1,4-diylbis(methylene))bis(oxy))bis(carbonyl))dibenzoic acid

Structural Information

Molecular Formula
C24H24O8
SMILES
C1CC(CCC1COC(=O)C2=CC=C(C=C2)C(=O)O)COC(=O)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C24H24O8/c25-21(26)17-5-9-19(10-6-17)23(29)31-13-15-1-2-16(4-3-15)14-32-24(30)20-11-7-18(8-12-20)22(27)28/h5-12,15-16H,1-4,13-14H2,(H,25,26)(H,27,28)
InChIKey
VWGRTAQTYCNFEF-UHFFFAOYSA-N
Compound name
4-[[4-[(4-carboxybenzoyl)oxymethyl]cyclohexyl]methoxycarbonyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

440.14713 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.154406 199.8
[M+Na]+ 463.136348 200.6
[M-H]- 439.139854 205.2
[M+NH4]+ 458.180953 205.8
[M+K]+ 479.110288 198.9
[M+H-H2O]+ 423.144390 190.2
[M+HCOO]- 485.145331 212.8
[M+CH3COO]- 499.160981 224.4
[M+Na-2H]- 461.121796 195.4
[M]+ 440.14658142 198.9
[M]- 440.14767858 198.9
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