CID 154455

134998-71-3

Structural Information

Molecular Formula
C14H26O5
SMILES
CCC(CCC(C)O)COC(=O)CCCCC(=O)O
InChI
InChI=1S/C14H26O5/c1-3-12(9-8-11(2)15)10-19-14(18)7-5-4-6-13(16)17/h11-12,15H,3-10H2,1-2H3,(H,16,17)
InChIKey
GUWFIYHOYMKEJE-UHFFFAOYSA-N
Compound name
6-(2-ethyl-5-hydroxyhexoxy)-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

274.178 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.18528 169.3
[M+Na]+ 297.16722 171.9
[M-H]- 273.17072 165.5
[M+NH4]+ 292.21182 183.8
[M+K]+ 313.14116 171.0
[M+H-H2O]+ 257.17526 163.4
[M+HCOO]- 319.17620 185.1
[M+CH3COO]- 333.19185 197.0
[M+Na-2H]- 295.15267 166.2
[M]+ 274.17745 172.9
[M]- 274.17855 172.9
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.