CID 74819334

[5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]oxan-3-yl]oxy-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl] acetate

Structural Information

Molecular Formula
C28H32O14
SMILES
CC(=O)OC1(COC(C1O)OC2C(C(C(OC2OC3=CC=C(C=C3)C4CC(=O)C5=C(O4)C=C(C=C5)O)CO)O)O)CO
InChI
InChI=1S/C28H32O14/c1-13(31)42-28(11-30)12-37-27(25(28)36)41-24-23(35)22(34)21(10-29)40-26(24)38-16-5-2-14(3-6-16)19-9-18(33)17-7-4-15(32)8-20(17)39-19/h2-8,19,21-27,29-30,32,34-36H,9-12H2,1H3
InChIKey
DFVHSVJRAHZUGZ-UHFFFAOYSA-N
Compound name
[5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]oxan-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

592.1792 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.18648 234.4
[M+Na]+ 615.16842 234.8
[M+NH4]+ 610.21302 233.9
[M+K]+ 631.14236 239.4
[M-H]- 591.17192 227.3
[M+Na-2H]- 613.15387 249.0
[M]+ 592.17865 232.0
[M]- 592.17975 232.0
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.