CID 3085632

2-hexoxyacetaldehyde dipropylene glycol acetal

Structural Information

Molecular Formula
C17H30O4
SMILES
CCCCCCOC[C@H](C=O)C(=O)[C@@H](C)[C@@H](C)C(=O)CC
InChI
InChI=1S/C17H30O4/c1-5-7-8-9-10-21-12-15(11-18)17(20)14(4)13(3)16(19)6-2/h11,13-15H,5-10,12H2,1-4H3/t13-,14+,15+/m1/s1
InChIKey
UFWLSIPEWBVDQL-ILXRZTDVSA-N
Compound name
(2R,4S,5R)-2-(hexoxymethyl)-4,5-dimethyl-3,6-dioxooctanal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

298.21442 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.221696 177.0
[M+Na]+ 321.203638 179.5
[M-H]- 297.207144 175.7
[M+NH4]+ 316.248243 191.9
[M+K]+ 337.177578 178.9
[M+H-H2O]+ 281.211680 170.8
[M+HCOO]- 343.212621 193.9
[M+CH3COO]- 357.228271 209.6
[M+Na-2H]- 319.189086 172.3
[M]+ 298.21387142 183.0
[M]- 298.21496858 183.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.