CID 6477704

1,2-dioxane-3-acetic acid, 6-ethyl-6-[(1e,5e)-4-ethyl-1,5-octadienyl]-4-methyl-, (3r,4s,6r)-

Structural Information

Molecular Formula
C19H32O4
SMILES
CC/C=C/C(CC)C/C=C/[C@]1(C[C@@H]([C@H](OO1)CC(=O)O)C)CC
InChI
InChI=1S/C19H32O4/c1-5-8-10-16(6-2)11-9-12-19(7-3)14-15(4)17(22-23-19)13-18(20)21/h8-10,12,15-17H,5-7,11,13-14H2,1-4H3,(H,20,21)/b10-8+,12-9+/t15-,16?,17+,19-/m0/s1
InChIKey
UYXMFWAGUBAMJA-HDMNDCFMSA-N
Compound name
2-[(3R,4S,6R)-6-ethyl-6-[(1E,5E)-4-ethylocta-1,5-dienyl]-4-methyldioxan-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.23007 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.23735 182.8
[M+Na]+ 347.21929 185.8
[M-H]- 323.22279 184.6
[M+NH4]+ 342.26389 195.8
[M+K]+ 363.19323 184.7
[M+H-H2O]+ 307.22733 177.1
[M+HCOO]- 369.22827 195.8
[M+CH3COO]- 383.24392 208.3
[M+Na-2H]- 345.20474 182.0
[M]+ 324.22952 184.9
[M]- 324.23062 184.9
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

No patent data available for this compound.