CID 88467035

Dipropanoylglycerol

Structural Information

Molecular Formula
C9H16O5
SMILES
CCC(=O)C(C(C(C(=O)CC)O)O)O
InChI
InChI=1S/C9H16O5/c1-3-5(10)7(12)9(14)8(13)6(11)4-2/h7-9,12-14H,3-4H2,1-2H3
InChIKey
BBLSDWQSCPYQKL-UHFFFAOYSA-N
Compound name
4,5,6-trihydroxynonane-3,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

204.09978 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.107056 146.5
[M+Na]+ 227.088998 150.5
[M-H]- 203.092504 142.2
[M+NH4]+ 222.133603 162.9
[M+K]+ 243.062938 150.5
[M+H-H2O]+ 187.097040 141.8
[M+HCOO]- 249.097981 161.3
[M+CH3COO]- 263.113631 181.5
[M+Na-2H]- 225.074446 144.1
[M]+ 204.09923142 145.7
[M]- 204.10032858 145.7
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