CID 20323872

115211-19-3

Structural Information

Molecular Formula

C₂₁H₄₂O₅

SMILES

CCCCCCCCCCCCCCCCOC1C(C(C(CO1)O)O)O

InChI

InChI=1S/C21H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-21-20(24)19(23)18(22)17-26-21/h18-24H,2-17H2,1H3

InChIKey

KQFKLUYHYJJLMP-UHFFFAOYSA-N

Compound name

2-hexadecoxyoxane-3,4,5-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 374.30322 Da
Monoisotopic Mass: 5.8
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]+	375.310496	198.6
[M+Na]+	397.292438	198.9
[M-H]-	373.295944	196.1
[M+NH4]+	392.337043	207.7
[M+K]+	413.266378	195.8
[M+H-H2O]+	357.300480	191.1
[M+HCOO]-	419.301421	210.3
[M+CH3COO]-	433.317071	214.8
[M+Na-2H]-	395.277886	195.3
[M]+	374.30267142	202.1
[M]-	374.30376858	202.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe