CID 171119033

3-o-alpha-l-rhamnopyranosyl-3-hydroxydodecanoyl-3-hydroxydecanoic acid

Structural Information

Molecular Formula
C28H52O9
SMILES
CCCCCCCCCC(CC(=O)OC(CCCCCCC)CC(=O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O
InChI
InChI=1S/C28H52O9/c1-4-6-8-10-11-13-15-17-22(37-28-27(34)26(33)25(32)20(3)35-28)19-24(31)36-21(18-23(29)30)16-14-12-9-7-5-2/h20-22,25-28,32-34H,4-19H2,1-3H3,(H,29,30)/t20-,21?,22?,25-,26+,27+,28-/m0/s1
InChIKey
LOESYQOOVAOFJL-VPHBYZPJSA-N
Compound name
3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodecanoyloxy]decanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.36115 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.36843 232.2
[M+Na]+ 555.35037 236.2
[M-H]- 531.35387 228.1
[M+NH4]+ 550.39497 233.8
[M+K]+ 571.32431 233.7
[M+H-H2O]+ 515.35841 226.7
[M+HCOO]- 577.35935 240.1
[M+CH3COO]- 591.37500 244.7
[M+Na-2H]- 553.33582 223.4
[M]+ 532.36060 229.6
[M]- 532.36170 229.6
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.