CID 122706641

O-methyl-4-o-[alpha-l-rhamnopyranosyl-(1->3)-2-o-methyl-alpha-l-rhamnopyranosyl]-hydroxybenzoate

Structural Information

Molecular Formula
C21H30O11
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2OC)OC3=CC=C(C=C3)C(=O)OC)C)O)O)O)O
InChI
InChI=1S/C21H30O11/c1-9-13(22)15(24)16(25)20(29-9)32-17-14(23)10(2)30-21(18(17)27-3)31-12-7-5-11(6-8-12)19(26)28-4/h5-10,13-18,20-25H,1-4H3/t9-,10-,13-,14-,15+,16+,17+,18+,20-,21-/m0/s1
InChIKey
DYALYMWPCAXCLP-IFVQHVQZSA-N
Compound name
methyl 4-[(2S,3R,4R,5S,6S)-5-hydroxy-3-methoxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

458.1788 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.18608 204.5
[M+Na]+ 481.16802 207.7
[M-H]- 457.17152 210.1
[M+NH4]+ 476.21262 207.6
[M+K]+ 497.14196 210.3
[M+H-H2O]+ 441.17606 195.7
[M+HCOO]- 503.17700 212.1
[M+CH3COO]- 517.19265 229.9
[M+Na-2H]- 479.15347 199.9
[M]+ 458.17825 207.5
[M]- 458.17935 207.5
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.