CID 162868817

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

Structural Information

Molecular Formula
C23H22O13
SMILES
CC(=O)OC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C23H22O13/c1-8(25)33-10-5-12(27)16-14(6-10)34-22(20(31)18(16)29)9-2-3-11(26)13(4-9)35-23-21(32)19(30)17(28)15(7-24)36-23/h2-6,15,17,19,21,23-24,26-28,30-32H,7H2,1H3/t15-,17-,19+,21-,23-/m1/s1
InChIKey
YPRSSMIANKNTIN-MQEWLLHDSA-N
Compound name
[3,5-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxochromen-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.10605 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.11333 212.9
[M+Na]+ 529.09527 218.2
[M-H]- 505.09877 217.1
[M+NH4]+ 524.13987 212.7
[M+K]+ 545.06921 220.5
[M+H-H2O]+ 489.10331 203.0
[M+HCOO]- 551.10425 218.9
[M+CH3COO]- 565.11990 236.6
[M+Na-2H]- 527.08072 240.0
[M]+ 506.10550 217.3
[M]- 506.10660 217.3
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.