CID 171119031

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

Structural Information

Molecular Formula
C30H54O9
SMILES
CCCCCCCC(CC(=O)O)OC(=O)CC(CCC/C=C\CCCCCC)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O
InChI
InChI=1S/C30H54O9/c1-4-6-8-10-11-12-13-15-17-19-24(39-30-29(36)28(35)27(34)22(3)37-30)21-26(33)38-23(20-25(31)32)18-16-14-9-7-5-2/h12-13,22-24,27-30,34-36H,4-11,14-21H2,1-3H3,(H,31,32)/b13-12-/t22-,23?,24?,27-,28+,29+,30-/m0/s1
InChIKey
ACCQJSCHXCOXLT-IWAHUFCCSA-N
Compound name
3-[(Z)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxytetradec-7-enoyl]oxydecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.3768 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.38408 236.8
[M+Na]+ 581.36602 241.0
[M-H]- 557.36952 232.8
[M+NH4]+ 576.41062 238.7
[M+K]+ 597.33996 238.9
[M+H-H2O]+ 541.37406 238.2
[M+HCOO]- 603.37500 244.8
[M+CH3COO]- 617.39065 249.2
[M+Na-2H]- 579.35147 221.8
[M]+ 558.37625 234.0
[M]- 558.37735 234.0
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.