CID 86289665

1355681-45-6

Structural Information

Molecular Formula
C14H24O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCC/C=C/C(=O)O)O)O
InChI
InChI=1S/C14H24O6/c1-9(6-4-3-5-7-13(17)18)19-14-12(16)8-11(15)10(2)20-14/h5,7,9-12,14-16H,3-4,6,8H2,1-2H3,(H,17,18)/b7-5+/t9-,10+,11-,12-,14-/m1/s1
InChIKey
OZXQOEFFYWNZJI-UYWLPYIRSA-N
Compound name
(E,7R)-7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoct-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

288.1573 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.16458 167.9
[M+Na]+ 311.14652 171.4
[M-H]- 287.15002 167.0
[M+NH4]+ 306.19112 180.2
[M+K]+ 327.12046 170.3
[M+H-H2O]+ 271.15456 162.0
[M+HCOO]- 333.15550 180.6
[M+CH3COO]- 347.17115 196.0
[M+Na-2H]- 309.13197 165.9
[M]+ 288.15675 167.6
[M]- 288.15785 167.6
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