CID 101428215

[(3r,4r,5s)-4-hydroxy-3-(hydroxymethyl)-5-[[4-oxo-2-[4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-7-yl]oxy]oxolan-3-yl] acetate

Structural Information

Molecular Formula
C28H32O14
SMILES
CC(=O)O[C@@]1(CO[C@H]([C@@H]1O)OC2=CC3=C(C=C2)C(=O)CC(O3)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO
InChI
InChI=1S/C28H32O14/c1-13(31)42-28(11-30)12-37-27(25(28)36)39-16-6-7-17-18(32)9-19(40-20(17)8-16)14-2-4-15(5-3-14)38-26-24(35)23(34)22(33)21(10-29)41-26/h2-8,19,21-27,29-30,33-36H,9-12H2,1H3/t19?,21-,22-,23+,24-,25+,26-,27+,28-/m1/s1
InChIKey
HRDBWRHIIKWUOV-VOYNSOGNSA-N
Compound name
[(3R,4R,5S)-4-hydroxy-3-(hydroxymethyl)-5-[[4-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-7-yl]oxy]oxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.1792 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.18648 236.0
[M+Na]+ 615.16842 238.7
[M-H]- 591.17192 232.9
[M+NH4]+ 610.21302 237.1
[M+K]+ 631.14236 237.5
[M+H-H2O]+ 575.17646 226.2
[M+HCOO]- 637.17740 239.0
[M+CH3COO]- 651.19305 251.4
[M+Na-2H]- 613.15387 254.8
[M]+ 592.17865 243.1
[M]- 592.17975 243.1
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.