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]+ 299.22170 177.0
[M+Na]+ 321.20364 179.5
[M-H]- 297.20714 175.7
[M+NH4]+ 316.24824 191.9
[M+K]+ 337.17758 178.9
[M+H-H2O]+ 281.21168 170.8
[M+HCOO]- 343.21262 193.9
[M+CH3COO]- 357.22827 209.6
[M+Na-2H]- 319.18909 172.3
[M]+ 298.21387 183.0
[M]- 298.21497 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.