CID 86289816

1355682-50-6

Structural Information

Molecular Formula
C16H30O7
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCC[C@H](CC(=O)O)O)O)O
InChI
InChI=1S/C16H30O7/c1-10(6-4-3-5-7-12(17)8-15(20)21)22-16-14(19)9-13(18)11(2)23-16/h10-14,16-19H,3-9H2,1-2H3,(H,20,21)/t10-,11+,12-,13-,14-,16-/m1/s1
InChIKey
XLKCBPRCWUMKHY-NVWMEEMDSA-N
Compound name
(3R,9R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxydecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

334.19916 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.20644 180.9
[M+Na]+ 357.18838 182.2
[M-H]- 333.19188 178.1
[M+NH4]+ 352.23298 190.3
[M+K]+ 373.16232 181.8
[M+H-H2O]+ 317.19642 174.6
[M+HCOO]- 379.19736 190.3
[M+CH3COO]- 393.21301 204.5
[M+Na-2H]- 355.17383 176.3
[M]+ 334.19861 181.0
[M]- 334.19971 181.0
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