CID 86289775

1355682-03-9

Structural Information

Molecular Formula
C16H28O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCC/C=C/C(=O)O)O)O
InChI
InChI=1S/C16H28O6/c1-12-13(17)11-14(18)16(22-12)21-10-8-6-4-2-3-5-7-9-15(19)20/h7,9,12-14,16-18H,2-6,8,10-11H2,1H3,(H,19,20)/b9-7+/t12-,13+,14+,16+/m0/s1
InChIKey
LNUSDHULQVPZFO-RYJVCDSQSA-N
Compound name
(E)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

316.1886 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.19588 176.7
[M+Na]+ 339.17782 179.5
[M-H]- 315.18132 175.3
[M+NH4]+ 334.22242 187.9
[M+K]+ 355.15176 177.5
[M+H-H2O]+ 299.18586 170.3
[M+HCOO]- 361.18680 189.7
[M+CH3COO]- 375.20245 201.0
[M+Na-2H]- 337.16327 174.9
[M]+ 316.18805 177.7
[M]- 316.18915 177.7
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