CID 54719891

Tetronic acid, 4oh-3c14h29co deriv.

Structural Information

Molecular Formula
C20H34O5
SMILES
CCCCCCCCCCCCCCC(=O)C1=C(C(OC1=O)CO)O
InChI
InChI=1S/C20H34O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(22)18-19(23)17(15-21)25-20(18)24/h17,21,23H,2-15H2,1H3
InChIKey
ZEPMOPDHHDRDEK-UHFFFAOYSA-N
Compound name
3-hydroxy-2-(hydroxymethyl)-4-pentadecanoyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.24063 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.24791 191.0
[M+Na]+ 377.22985 194.3
[M-H]- 353.23335 190.9
[M+NH4]+ 372.27445 203.3
[M+K]+ 393.20379 191.1
[M+H-H2O]+ 337.23789 184.4
[M+HCOO]- 399.23883 207.5
[M+CH3COO]- 413.25448 212.6
[M+Na-2H]- 375.21530 187.2
[M]+ 354.24008 197.2
[M]- 354.24118 197.2
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.