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]+ 381.242416 197.9
[M+Na]+ 403.224358 200.8
[M-H]- 379.227864 201.5
[M+NH4]+ 398.268963 208.5
[M+K]+ 419.198298 195.1
[M+H-H2O]+ 363.232400 188.7
[M+HCOO]- 425.233341 215.9
[M+CH3COO]- 439.248991 220.7
[M+Na-2H]- 401.209806 195.6
[M]+ 380.23459142 201.3
[M]- 380.23568858 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