CID 86289662

1355681-08-1

Structural Information

Molecular Formula
C15H28O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCC(=O)O)O)O
InChI
InChI=1S/C15H28O6/c1-10(7-5-3-4-6-8-14(18)19)20-15-13(17)9-12(16)11(2)21-15/h10-13,15-17H,3-9H2,1-2H3,(H,18,19)/t10-,11+,12-,13-,15-/m1/s1
InChIKey
MILZHQPVNOSJIP-WPLOAARJSA-N
Compound name
(8R)-8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

304.1886 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.19588 173.7
[M+Na]+ 327.17782 176.3
[M-H]- 303.18132 172.5
[M+NH4]+ 322.22242 185.3
[M+K]+ 343.15176 175.7
[M+H-H2O]+ 287.18586 167.5
[M+HCOO]- 349.18680 185.8
[M+CH3COO]- 363.20245 200.3
[M+Na-2H]- 325.16327 171.1
[M]+ 304.18805 174.5
[M]- 304.18915 174.5
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