CID 101129363

Ellagic acid acetyl-arabinoside

Structural Information

Molecular Formula
C21H16O13
SMILES
CC(=O)O[C@H]1CO[C@H]([C@@H]([C@H]1O)O)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O
InChI
InChI=1S/C21H16O13/c1-5(22)31-10-4-30-21(16(27)14(10)25)32-9-3-7-12-11-6(19(28)34-18(12)15(9)26)2-8(23)13(24)17(11)33-20(7)29/h2-3,10,14,16,21,23-27H,4H2,1H3/t10-,14-,16+,21-/m0/s1
InChIKey
HRUPKKAITRRGMV-GLEFEWGCSA-N
Compound name
[(3S,4R,5R,6S)-4,5-dihydroxy-6-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.05908 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.06636 202.1
[M+Na]+ 499.04830 215.0
[M+NH4]+ 494.09290 204.5
[M+K]+ 515.02224 214.3
[M-H]- 475.05180 205.2
[M+Na-2H]- 497.03375 199.1
[M]+ 476.05853 204.5
[M]- 476.05963 204.5
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.