CID 171119036

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

Structural Information

Molecular Formula
C32H60O9
SMILES
CCCCCCCCCCCCCC(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/C32H60O9/c1-4-6-8-10-11-12-13-14-15-17-19-21-26(41-32-31(38)30(37)29(36)24(3)39-32)23-28(35)40-25(22-27(33)34)20-18-16-9-7-5-2/h24-26,29-32,36-38H,4-23H2,1-3H3,(H,33,34)/t24-,25?,26?,29-,30+,31+,32-/m0/s1
InChIKey
IZDHPTNSHYNWRJ-LUFCMLNSSA-N
Compound name
3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoyloxy]decanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.4237 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.43098 246.3
[M+Na]+ 611.41292 249.6
[M-H]- 587.41642 240.7
[M+NH4]+ 606.45752 247.8
[M+K]+ 627.38686 248.7
[M+H-H2O]+ 571.42096 247.5
[M+HCOO]- 633.42190 252.6
[M+CH3COO]- 647.43755 255.9
[M+Na-2H]- 609.39837 229.9
[M]+ 588.42315 243.7
[M]- 588.42425 243.7
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.