CID 86289780

12-[(3,6-dideoxy-alpha-l-arabino-hexopyranosyl)oxy]dodecanoic acid

Structural Information

Molecular Formula
C18H34O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C18H34O6/c1-14-15(19)13-16(20)18(24-14)23-12-10-8-6-4-2-3-5-7-9-11-17(21)22/h14-16,18-20H,2-13H2,1H3,(H,21,22)/t14-,15+,16+,18+/m0/s1
InChIKey
HTPFVTWQRWJPNG-BVIKNXMNSA-N
Compound name
12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

346.23553 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.24281 186.8
[M+Na]+ 369.22475 188.3
[M-H]- 345.22825 184.9
[M+NH4]+ 364.26935 196.7
[M+K]+ 385.19869 186.5
[M+H-H2O]+ 329.23279 179.8
[M+HCOO]- 391.23373 198.9
[M+CH3COO]- 405.24938 208.3
[M+Na-2H]- 367.21020 183.9
[M]+ 346.23498 189.3
[M]- 346.23608 189.3
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.