CID 71514784

Refchem:1093117

Structural Information

Molecular Formula
C17H32O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C17H32O6/c1-12(9-7-5-3-4-6-8-10-16(20)21)22-17-15(19)11-14(18)13(2)23-17/h12-15,17-19H,3-11H2,1-2H3,(H,20,21)/t12-,13+,14-,15-,17-/m1/s1
InChIKey
AHRWSOYISAIFOZ-JRBZFYFNSA-N
Compound name
(10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

332.21988 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.22716 182.7
[M+Na]+ 355.20910 184.5
[M-H]- 331.21260 181.2
[M+NH4]+ 350.25370 193.2
[M+K]+ 371.18304 183.4
[M+H-H2O]+ 315.21714 176.2
[M+HCOO]- 377.21808 194.2
[M+CH3COO]- 391.23373 206.3
[M+Na-2H]- 353.19455 179.1
[M]+ 332.21933 184.2
[M]- 332.22043 184.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.