CID 54719892

Tetronic acid, 4oh-3c16h31co deriv.

Structural Information

Molecular Formula
C22H38O5
SMILES
CCC(C)CCCCCCCCCCCCC(=O)C1=C(C(OC1=O)CO)O
InChI
InChI=1S/C22H38O5/c1-3-17(2)14-12-10-8-6-4-5-7-9-11-13-15-18(24)20-21(25)19(16-23)27-22(20)26/h17,19,23,25H,3-16H2,1-2H3
InChIKey
JMYQJDUUCSPPND-UHFFFAOYSA-N
Compound name
3-hydroxy-2-(hydroxymethyl)-4-(14-methylhexadecanoyl)-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.2719 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.27918 200.6
[M+Na]+ 405.26112 202.9
[M-H]- 381.26462 200.3
[M+NH4]+ 400.30572 211.7
[M+K]+ 421.23506 199.8
[M+H-H2O]+ 365.26916 193.9
[M+HCOO]- 427.27010 215.5
[M+CH3COO]- 441.28575 219.4
[M+Na-2H]- 403.24657 194.6
[M]+ 382.27135 207.0
[M]- 382.27245 207.0
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.