CID 163416

84473-74-5

Structural Information

Molecular Formula

C₁₃H₂₈O₈

SMILES

COC(C(CC(CO)(CO)C(OC)OC)(CO)CO)OC

InChI

InChI=1S/C13H28O8/c1-18-10(19-2)12(6-14,7-15)5-13(8-16,9-17)11(20-3)21-4/h10-11,14-17H,5-9H2,1-4H3

InChIKey

JBUSMVXKDCJQPS-UHFFFAOYSA-N

Compound name

2,4-bis(dimethoxymethyl)-2,4-bis(hydroxymethyl)pentane-1,5-diol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1
Patents: 312.1784 Da
Monoisotopic Mass: -2.2
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]+	313.185676	172.3
[M+Na]+	335.167618	174.4
[M-H]-	311.171124	166.0
[M+NH4]+	330.212223	172.8
[M+K]+	351.141558	175.4
[M+H-H2O]+	295.175660	167.3
[M+HCOO]-	357.176601	182.6
[M+CH3COO]-	371.192251	197.2
[M+Na-2H]-	333.153066	174.1
[M]+	312.17785142	177.9
[M]-	312.17894858	177.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe