CID 54715603

Tetronic acid, 4oh-ic14h29co deriv.

Structural Information

Molecular Formula
C20H34O5
SMILES
CC(C)CCCCCCCCCCCC(=O)C1=C(C(OC1=O)CO)O
InChI
InChI=1S/C20H34O5/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-16(22)18-19(23)17(14-21)25-20(18)24/h15,17,21,23H,3-14H2,1-2H3
InChIKey
FPUZCXOZGUJPTL-UHFFFAOYSA-N
Compound name
3-hydroxy-2-(hydroxymethyl)-4-(13-methyltetradecanoyl)-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.24063 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.24791 191.6
[M+Na]+ 377.22985 194.7
[M-H]- 353.23335 191.6
[M+NH4]+ 372.27445 203.8
[M+K]+ 393.20379 192.0
[M+H-H2O]+ 337.23789 185.2
[M+HCOO]- 399.23883 207.1
[M+CH3COO]- 413.25448 213.5
[M+Na-2H]- 375.21530 186.6
[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

literature stripe

Patent stripe

No patent data available for this compound.