CID 10470

Octacosanoic acid

Structural Information

Molecular Formula

C₂₈H₅₆O₂

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)

InChIKey

UTOPWMOLSKOLTQ-UHFFFAOYSA-N

Compound name

octacosanoic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 40
References: 51269
Patents: 424.42804 Da
Monoisotopic Mass: 12.9
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]+	425.435316	222.9
[M+Na]+	447.417258	220.6
[M-H]-	423.420764	217.5
[M+NH4]+	442.461863	221.1
[M+K]+	463.391198	214.5
[M+H-H2O]+	407.425300	214.4
[M+HCOO]-	469.426241	233.1
[M+CH3COO]-	483.441891	233.9
[M+Na-2H]-	445.402706	216.6
[M]+	424.42749142	232.2
[M]-	424.42858858	232.2

Literature stripe

literature stripe

Patent stripe

patents stripe