CID 511797

[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-hydroxy-2,6,8-trimethyl-4-oxo-chromen-7-yl)oxy-tetrahydropyran-3-yl] acetate

Structural Information

Molecular Formula
C20H24O10
SMILES
CC1=CC(=O)C2=C(O1)C(=C(C(=C2O)C)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C)C
InChI
InChI=1S/C20H24O10/c1-7-5-11(23)13-14(24)8(2)17(9(3)18(13)27-7)30-20-19(28-10(4)22)16(26)15(25)12(6-21)29-20/h5,12,15-16,19-21,24-26H,6H2,1-4H3/t12-,15-,16+,19-,20-/m1/s1
InChIKey
LZVXQCMWSFCKNF-KQFONWOYSA-N
Compound name
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-hydroxy-2,6,8-trimethyl-4-oxochromen-7-yl)oxyoxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.13693 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.14421 195.9
[M+Na]+ 447.12615 203.9
[M-H]- 423.12965 200.8
[M+NH4]+ 442.17075 202.4
[M+K]+ 463.10009 204.9
[M+H-H2O]+ 407.13419 188.2
[M+HCOO]- 469.13513 206.3
[M+CH3COO]- 483.15078 226.0
[M+Na-2H]- 445.11160 194.0
[M]+ 424.13638 202.4
[M]- 424.13748 202.4
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.