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]+ 313.237346 180.4
[M+Na]+ 335.219288 184.3
[M-H]- 311.222794 181.8
[M+NH4]+ 330.263893 195.3
[M+K]+ 351.193228 182.0
[M+H-H2O]+ 295.227330 174.5
[M+HCOO]- 357.228271 197.5
[M+CH3COO]- 371.243921 207.4
[M+Na-2H]- 333.204736 177.2
[M]+ 312.22952142 185.1
[M]- 312.23061858 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.