CID 85681616

6-(4-(4-hexylbenzoyl)phenyl)hexanoic acid

Structural Information

Molecular Formula
C25H32O3
SMILES
CCCCCCC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)CCCCCC(=O)O
InChI
InChI=1S/C25H32O3/c1-2-3-4-6-9-20-12-16-22(17-13-20)25(28)23-18-14-21(15-19-23)10-7-5-8-11-24(26)27/h12-19H,2-11H2,1H3,(H,26,27)
InChIKey
DRLXBQPHACXNEH-UHFFFAOYSA-N
Compound name
6-[4-(4-hexylbenzoyl)phenyl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

380.23514 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.24242 197.9
[M+Na]+ 403.22436 200.8
[M-H]- 379.22786 201.5
[M+NH4]+ 398.26896 208.5
[M+K]+ 419.19830 195.1
[M+H-H2O]+ 363.23240 188.7
[M+HCOO]- 425.23334 215.9
[M+CH3COO]- 439.24899 220.7
[M+Na-2H]- 401.20981 195.6
[M]+ 380.23459 201.3
[M]- 380.23569 201.3
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

patents stripe