CID 171119030

3-o-alpha-l-rhamnopyranosyl-3-hydroxy-5z-dodecanoyl-3-hydroxydecanoic acid

Structural Information

Molecular Formula
C28H50O9
SMILES
CCCCCCCC(CC(=O)O)OC(=O)CC(C/C=C\CCCCCC)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O
InChI
InChI=1S/C28H50O9/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/h13,15,20-22,25-28,32-34H,4-12,14,16-19H2,1-3H3,(H,29,30)/b15-13-/t20-,21?,22?,25-,26+,27+,28-/m0/s1
InChIKey
DCIJAGJQBHKBNH-BBFKVKJISA-N
Compound name
3-[(Z)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodec-5-enoyl]oxydecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.34546 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.35274 229.7
[M+Na]+ 553.33468 234.3
[M-H]- 529.33818 226.4
[M+NH4]+ 548.37928 231.7
[M+K]+ 569.30862 231.3
[M+H-H2O]+ 513.34272 225.5
[M+HCOO]- 575.34366 238.6
[M+CH3COO]- 589.35931 243.6
[M+Na-2H]- 551.32013 222.1
[M]+ 530.34491 226.9
[M]- 530.34601 226.9
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.