CID 86289814

1355682-49-3

Structural Information

Molecular Formula
C15H28O7
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCC[C@H](CC(=O)O)O)O)O
InChI
InChI=1S/C15H28O7/c1-9(5-3-4-6-11(16)7-14(19)20)21-15-13(18)8-12(17)10(2)22-15/h9-13,15-18H,3-8H2,1-2H3,(H,19,20)/t9-,10+,11-,12-,13-,15-/m1/s1
InChIKey
WNUSOZJRAZSLBP-AOWZIMASSA-N
Compound name
(3R,8R)-8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxynonanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

320.1835 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.19078 176.4
[M+Na]+ 343.17272 178.1
[M-H]- 319.17622 173.8
[M+NH4]+ 338.21732 186.4
[M+K]+ 359.14666 178.0
[M+H-H2O]+ 303.18076 170.3
[M+HCOO]- 365.18170 186.2
[M+CH3COO]- 379.19735 201.5
[M+Na-2H]- 341.15817 172.3
[M]+ 320.18295 176.1
[M]- 320.18405 176.1
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