CID 86289697

(14r)-14-[(3,6-dideoxy-alpha-l-arabino-hexopyranosyl)oxy]pentadecanoic acid

Structural Information

Molecular Formula
C21H40O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C21H40O6/c1-16(26-21-19(23)15-18(22)17(2)27-21)13-11-9-7-5-3-4-6-8-10-12-14-20(24)25/h16-19,21-23H,3-15H2,1-2H3,(H,24,25)/t16-,17+,18-,19-,21-/m1/s1
InChIKey
GOMRKSMHAWREDI-TWHPPBISSA-N
Compound name
(14R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

388.2825 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.28978 200.5
[M+Na]+ 411.27172 200.5
[M-H]- 387.27522 198.1
[M+NH4]+ 406.31632 208.6
[M+K]+ 427.24566 198.6
[M+H-H2O]+ 371.27976 193.2
[M+HCOO]- 433.28070 210.6
[M+CH3COO]- 447.29635 218.1
[M+Na-2H]- 409.25717 194.9
[M]+ 388.28195 203.4
[M]- 388.28305 203.4
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.