CID 89841

4-methyl-5-oxo-2-tridecyl-2,5-dihydrofuran-3-carboxylic acid

Structural Information

Molecular Formula
C19H32O4
SMILES
CCCCCCCCCCCCCC1C(=C(C(=O)O1)C)C(=O)O
InChI
InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16H,3-14H2,1-2H3,(H,20,21)
InChIKey
SLQVVNFTCYVCPB-UHFFFAOYSA-N
Compound name
4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

31
Patents

324.23007 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.23735 183.5
[M+Na]+ 347.21929 187.9
[M-H]- 323.22279 185.1
[M+NH4]+ 342.26389 197.9
[M+K]+ 363.19323 185.2
[M+H-H2O]+ 307.22733 177.2
[M+HCOO]- 369.22827 201.7
[M+CH3COO]- 383.24392 210.0
[M+Na-2H]- 345.20474 180.6
[M]+ 324.22952 189.9
[M]- 324.23062 189.9
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