CID 78319081

Pbi-4547

Structural Information

Molecular Formula

C₁₈H₂₈O₂

SMILES

CCCCCC1=CC(=CC(=C1)CC(=O)O)CCCCC

InChI

InChI=1S/C18H28O2/c1-3-5-7-9-15-11-16(10-8-6-4-2)13-17(12-15)14-18(19)20/h11-13H,3-10,14H2,1-2H3,(H,19,20)

InChIKey

HFEDEAWUDQDOSS-UHFFFAOYSA-N

Compound name

2-(3,5-dipentylphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 30
Patents: 276.20892 Da
Monoisotopic Mass: 6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	277.21620	170.3
[M+Na]+	299.19814	175.3
[M-H]-	275.20164	171.6
[M+NH4]+	294.24274	186.2
[M+K]+	315.17208	171.2
[M+H-H2O]+	259.20618	163.6
[M+HCOO]-	321.20712	190.0
[M+CH3COO]-	335.22277	202.1
[M+Na-2H]-	297.18359	170.5
[M]+	276.20837	174.0
[M]-	276.20947	174.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe