CID 54432023

3-[(2-o-alpha-l-rhamnopyranosyl-alpha-l-rhamnopyranosyl)oxy] decanoic acid

Structural Information

Molecular Formula
C22H40O11
SMILES
CCCCCCCC(CC(=O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O
InChI
InChI=1S/C22H40O11/c1-4-5-6-7-8-9-13(10-14(23)24)32-22-20(18(28)16(26)12(3)31-22)33-21-19(29)17(27)15(25)11(2)30-21/h11-13,15-22,25-29H,4-10H2,1-3H3,(H,23,24)/t11-,12-,13?,15-,16-,17+,18+,19+,20+,21-,22-/m0/s1
InChIKey
WIDBTDJGTJINRP-YEDFLJHBSA-N
Compound name
3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxydecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.25705 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.26433 214.3
[M+Na]+ 503.24627 213.8
[M-H]- 479.24977 212.5
[M+NH4]+ 498.29087 215.3
[M+K]+ 519.22021 215.2
[M+H-H2O]+ 463.25431 206.8
[M+HCOO]- 525.25525 216.2
[M+CH3COO]- 539.27090 232.7
[M+Na-2H]- 501.23172 205.8
[M]+ 480.25650 215.7
[M]- 480.25760 215.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.