CID 3015293

Glyceryl 1-adipate

Structural Information

Molecular Formula
C9H16O6
SMILES
C(CCC(=O)OCC(CO)O)CC(=O)O
InChI
InChI=1S/C9H16O6/c10-5-7(11)6-15-9(14)4-2-1-3-8(12)13/h7,10-11H,1-6H2,(H,12,13)
InChIKey
MBAGLYAOSZAUFG-UHFFFAOYSA-N
Compound name
6-(2,3-dihydroxypropoxy)-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

388
Patents

220.09468 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.10196 149.2
[M+Na]+ 243.08390 154.7
[M+NH4]+ 238.12850 152.6
[M+K]+ 259.05784 153.5
[M-H]- 219.08740 143.7
[M+Na-2H]- 241.06935 147.6
[M]+ 220.09413 147.6
[M]- 220.09523 147.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe