CID 23267095

[(3r,4r,5s)-5-[(2s,3r,4s,5r)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl] acetate

Structural Information

Molecular Formula
C27H28O15
SMILES
CC(=O)O[C@@]1(CO[C@H]([C@@H]1O)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)CO
InChI
InChI=1S/C27H28O15/c1-11(29)42-27(9-28)10-38-26(24(27)36)41-23-22(35)18(34)8-37-25(23)39-13-5-16(32)21-17(33)7-19(40-20(21)6-13)12-2-3-14(30)15(31)4-12/h2-7,18,22-26,28,30-32,34-36H,8-10H2,1H3/t18-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
DNMRXBPPCZJEAU-SOVYCBNNSA-N
Compound name
[(3R,4R,5S)-5-[(2S,3R,4S,5R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.1428 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.15008 233.1
[M+Na]+ 615.13202 237.0
[M-H]- 591.13552 231.1
[M+NH4]+ 610.17662 235.0
[M+K]+ 631.10596 235.1
[M+H-H2O]+ 575.14006 224.0
[M+HCOO]- 637.14100 236.9
[M+CH3COO]- 651.15665 241.0
[M+Na-2H]- 613.11747 251.9
[M]+ 592.14225 242.9
[M]- 592.14335 242.9
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.