CID 12096313

[(2r,3r,4s,5r,6s)-4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate

Structural Information

Molecular Formula
C28H28O15
SMILES
CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)OC)CO
InChI
InChI=1S/C28H28O15/c1-11(30)38-24-20(10-29)42-28(27(40-13(3)32)26(24)39-12(2)31)43-25-22(36)21-17(35)8-15(33)9-19(21)41-23(25)14-5-6-16(34)18(7-14)37-4/h5-9,20,24,26-29,33-35H,10H2,1-4H3/t20-,24-,26+,27-,28+/m1/s1
InChIKey
IEPFJUWLUIZSOQ-DCLXZINWSA-N
Compound name
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.1428 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.15008 238.2
[M+Na]+ 627.13202 241.9
[M-H]- 603.13552 237.3
[M+NH4]+ 622.17662 240.1
[M+K]+ 643.10596 240.7
[M+H-H2O]+ 587.14006 220.2
[M+HCOO]- 649.14100 242.0
[M+CH3COO]- 663.15665 260.1
[M+Na-2H]- 625.11747 260.3
[M]+ 604.14225 252.6
[M]- 604.14335 252.6
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.