CID 44149639

71849-92-8

Structural Information

Molecular Formula
C12H22O6
SMILES
CCCC(C(CC)COC(=O)CO)OC(=O)CO
InChI
InChI=1S/C12H22O6/c1-3-5-10(18-12(16)7-14)9(4-2)8-17-11(15)6-13/h9-10,13-14H,3-8H2,1-2H3
InChIKey
YYCXYHFAXBDFPP-UHFFFAOYSA-N
Compound name
[2-ethyl-3-(2-hydroxyacetyl)oxyhexyl] 2-hydroxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.14163 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.148906 162.5
[M+Na]+ 285.130848 165.9
[M-H]- 261.134354 159.1
[M+NH4]+ 280.175453 177.5
[M+K]+ 301.104788 166.2
[M+H-H2O]+ 245.138890 156.8
[M+HCOO]- 307.139831 179.2
[M+CH3COO]- 321.155481 192.5
[M+Na-2H]- 283.116296 160.6
[M]+ 262.14108142 166.8
[M]- 262.14217858 166.8
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.