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

literature stripe

Patent stripe

patents stripe