CID 11167490

647853-82-5

Structural Information

Molecular Formula
C23H26O11
SMILES
CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC(=C(C(=C2)O)C(=O)CCC3=CC=C(C=C3)O)O)CO)O)O
InChI
InChI=1S/C23H26O11/c1-11(25)32-22-21(31)20(30)18(10-24)34-23(22)33-14-8-16(28)19(17(29)9-14)15(27)7-4-12-2-5-13(26)6-3-12/h2-3,5-6,8-9,18,20-24,26,28-31H,4,7,10H2,1H3/t18-,20-,21+,22-,23-/m1/s1
InChIKey
QIEAJYJXGQAYRU-DODNOZFWSA-N
Compound name
[(2S,3R,4S,5S,6R)-2-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.14752 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.15480 207.3
[M+Na]+ 501.13674 210.1
[M-H]- 477.14024 209.8
[M+NH4]+ 496.18134 209.0
[M+K]+ 517.11068 210.1
[M+H-H2O]+ 461.14478 198.1
[M+HCOO]- 523.14572 215.5
[M+CH3COO]- 537.16137 229.3
[M+Na-2H]- 499.12219 202.1
[M]+ 478.14697 208.9
[M]- 478.14807 208.9
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.