CID 145999906

(2s,3s,4s)-2-dodecyl-4-methyl-5-oxo-tetrahydrofuran-3-carboxylic acid

Structural Information

Molecular Formula
C18H32O4
SMILES
CCCCCCCCCCCC[C@H]1[C@H]([C@@H](C(=O)O1)C)C(=O)O
InChI
InChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(17(19)20)14(2)18(21)22-15/h14-16H,3-13H2,1-2H3,(H,19,20)/t14-,15-,16-/m0/s1
InChIKey
GAWUMOFABAVWHI-JYJNAYRXSA-N
Compound name
(2S,3S,4S)-2-dodecyl-4-methyl-5-oxooxolane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.23007 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.23735 180.4
[M+Na]+ 335.21929 184.3
[M-H]- 311.22279 181.8
[M+NH4]+ 330.26389 195.3
[M+K]+ 351.19323 182.0
[M+H-H2O]+ 295.22733 174.5
[M+HCOO]- 357.22827 197.5
[M+CH3COO]- 371.24392 207.4
[M+Na-2H]- 333.20474 177.2
[M]+ 312.22952 185.1
[M]- 312.23062 185.1
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.