CID 54689057

C-hex-bucooh, (furan-diol-one)et ester

Structural Information

Molecular Formula
C17H26O7
SMILES
C1CCC(CC1)CCCCC(=O)OCC(C2C(=C(C(=O)O2)O)O)O
InChI
InChI=1S/C17H26O7/c18-12(16-14(20)15(21)17(22)24-16)10-23-13(19)9-5-4-8-11-6-2-1-3-7-11/h11-12,16,18,20-21H,1-10H2
InChIKey
SKTIFPADXLJREZ-UHFFFAOYSA-N
Compound name
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 5-cyclohexylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.16785 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.17513 180.0
[M+Na]+ 365.15707 181.8
[M-H]- 341.16057 181.9
[M+NH4]+ 360.20167 191.2
[M+K]+ 381.13101 180.7
[M+H-H2O]+ 325.16511 173.7
[M+HCOO]- 387.16605 192.6
[M+CH3COO]- 401.18170 203.4
[M+Na-2H]- 363.14252 176.1
[M]+ 342.16730 178.9
[M]- 342.16840 178.9
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

No patent data available for this compound.