CID 104272

Isoeicosanol

Structural Information

Molecular Formula

C₂₀H₄₂O

SMILES

CC(C)CCCCCCCCCCCCCCCCCO

InChI

InChI=1S/C20H42O/c1-20(2)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21/h20-21H,3-19H2,1-2H3

InChIKey

YXHAAEIHLXHTJP-UHFFFAOYSA-N

Compound name

18-methylnonadecan-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 866
Patents: 298.32358 Da
Monoisotopic Mass: 9.2
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]+	299.330856	187.0
[M+Na]+	321.312798	187.7
[M-H]-	297.316304	183.2
[M+NH4]+	316.357403	201.8
[M+K]+	337.286738	183.8
[M+H-H2O]+	281.320840	180.2
[M+HCOO]-	343.321781	203.8
[M+CH3COO]-	357.337431	209.4
[M+Na-2H]-	319.298246	184.7
[M]+	298.32303142	192.4
[M]-	298.32412858	192.4

Literature stripe

literature stripe

Patent stripe

patents stripe