CID 280905

Eicosane, 9-octyl-

Structural Information

Molecular Formula

C₂₈H₅₈

SMILES

CCCCCCCCCCCC(CCCCCCCC)CCCCCCCC

InChI

InChI=1S/C28H58/c1-4-7-10-13-16-17-18-21-24-27-28(25-22-19-14-11-8-5-2)26-23-20-15-12-9-6-3/h28H,4-27H2,1-3H3

InChIKey

JNRMADFNKDCLKT-UHFFFAOYSA-N

Compound name

9-octylicosane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 83
Patents: 394.45386 Da
Monoisotopic Mass: 15.1
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]+	395.46114	218.7
[M+Na]+	417.44308	216.5
[M-H]-	393.44658	214.7
[M+NH4]+	412.48768	230.3
[M+K]+	433.41702	210.9
[M+H-H2O]+	377.45112	210.3
[M+HCOO]-	439.45206	234.1
[M+CH3COO]-	453.46771	233.9
[M+Na-2H]-	415.42853	212.6
[M]+	394.45331	227.6
[M]-	394.45441	227.6

Literature stripe

literature stripe

Patent stripe

patents stripe