CID 86289778

11-[(3,6-dideoxy-alpha-l-arabino-hexopyranosyl)oxy]undecanoic acid

Structural Information

Molecular Formula
C17H32O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C17H32O6/c1-13-14(18)12-15(19)17(23-13)22-11-9-7-5-3-2-4-6-8-10-16(20)21/h13-15,17-19H,2-12H2,1H3,(H,20,21)/t13-,14+,15+,17+/m0/s1
InChIKey
GEMAYWCAMMUVTD-KLZNWCGWSA-N
Compound name
11-[(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

24
Patents

332.21988 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.22716 182.4
[M+Na]+ 355.20910 184.3
[M-H]- 331.21260 180.7
[M+NH4]+ 350.25370 192.9
[M+K]+ 371.18304 182.7
[M+H-H2O]+ 315.21714 175.6
[M+HCOO]- 377.21808 194.8
[M+CH3COO]- 391.23373 205.3
[M+Na-2H]- 353.19455 180.0
[M]+ 332.21933 184.5
[M]- 332.22043 184.5
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.