CID 3084376

Octacosanal

Structural Information

Molecular Formula

C₂₈H₅₆O

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O

InChI

InChI=1S/C28H56O/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/h28H,2-27H2,1H3

InChIKey

LVXORIXZNUNHGQ-UHFFFAOYSA-N

Compound name

octacosanal

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 118
Patents: 408.4331 Da
Monoisotopic Mass: 13.6
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]+	409.44038	218.6
[M+Na]+	431.42232	217.0
[M-H]-	407.42582	214.6
[M+NH4]+	426.46692	229.6
[M+K]+	447.39626	210.8
[M+H-H2O]+	391.43036	210.0
[M+HCOO]-	453.43130	235.5
[M+CH3COO]-	467.44695	234.1
[M+Na-2H]-	429.40777	214.0
[M]+	408.43255	229.1
[M]-	408.43365	229.1

Literature stripe

literature stripe

Patent stripe

patents stripe