CID 112041

Octyl-sepharose

Structural Information

Molecular Formula

C₁₁H₂₄O₃

SMILES

CCCCCCCCOCC(CO)O

InChI

InChI=1S/C11H24O3/c1-2-3-4-5-6-7-8-14-10-11(13)9-12/h11-13H,2-10H2,1H3

InChIKey

GUPXYSSGJWIURR-UHFFFAOYSA-N

Compound name

3-octoxypropane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 46
References: 7757
Patents: 204.17255 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]+	205.179826	152.6
[M+Na]+	227.161768	156.6
[M-H]-	203.165274	149.1
[M+NH4]+	222.206373	170.4
[M+K]+	243.135708	155.1
[M+H-H2O]+	187.169810	147.3
[M+HCOO]-	249.170751	171.4
[M+CH3COO]-	263.186401	183.7
[M+Na-2H]-	225.147216	154.6
[M]+	204.17200142	155.7
[M]-	204.17309858	155.7

Literature stripe

literature stripe

Patent stripe

patents stripe