CID 171119034

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

Structural Information

Molecular Formula
C30H56O9
SMILES
CCCCCCCCCCCC(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/C30H56O9/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/h22-24,27-30,34-36H,4-21H2,1-3H3,(H,31,32)/t22-,23?,24?,27-,28+,29+,30-/m0/s1
InChIKey
WMDBOPHOMUTUIP-WKLDAGSTSA-N
Compound name
3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxytetradecanoyloxy]decanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.39246 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.39974 239.3
[M+Na]+ 583.38168 242.9
[M-H]- 559.38518 234.5
[M+NH4]+ 578.42628 240.9
[M+K]+ 599.35562 241.2
[M+H-H2O]+ 543.38972 240.7
[M+HCOO]- 605.39066 246.4
[M+CH3COO]- 619.40631 250.3
[M+Na-2H]- 581.36713 223.7
[M]+ 560.39191 236.7
[M]- 560.39301 236.7
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.