CID 42607317

Iso-1,2-octadecanediol

Structural Information

Molecular Formula

C₁₈H₃₈O₂

SMILES

CCCCCCCCCCCCCCCC(C)(CO)O

InChI

InChI=1S/C18H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(2,20)17-19/h19-20H,3-17H2,1-2H3

InChIKey

UVWGPURJCQCTFD-UHFFFAOYSA-N

Compound name

2-methylheptadecane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 286.28717 Da
Monoisotopic Mass: 6.9
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]+	287.29445	180.9
[M+Na]+	309.27639	182.7
[M-H]-	285.27989	176.3
[M+NH4]+	304.32099	195.6
[M+K]+	325.25033	178.8
[M+H-H2O]+	269.28443	175.1
[M+HCOO]-	331.28537	196.6
[M+CH3COO]-	345.30102	202.3
[M+Na-2H]-	307.26184	181.2
[M]+	286.28662	185.3
[M]-	286.28772	185.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe