CID 86289666

1355681-49-0

Structural Information

Molecular Formula
C16H28O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCC/C=C/C(=O)O)O)O
InChI
InChI=1S/C16H28O6/c1-11(8-6-4-3-5-7-9-15(19)20)21-16-14(18)10-13(17)12(2)22-16/h7,9,11-14,16-18H,3-6,8,10H2,1-2H3,(H,19,20)/b9-7+/t11-,12+,13-,14-,16-/m1/s1
InChIKey
MZJGOAYSXTVLMG-NSKGPKHTSA-N
Compound name
(E,9R)-9-[(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

10
Patents

316.1886 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.19588 177.0
[M+Na]+ 339.17782 179.5
[M-H]- 315.18132 175.7
[M+NH4]+ 334.22242 188.1
[M+K]+ 355.15176 178.1
[M+H-H2O]+ 299.18586 170.7
[M+HCOO]- 361.18680 189.0
[M+CH3COO]- 375.20245 202.0
[M+Na-2H]- 337.16327 173.9
[M]+ 316.18805 177.3
[M]- 316.18915 177.3
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