CID 101036027

[(2s,3r,4r,5r,6s)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate

Structural Information

Molecular Formula
C23H22O13
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C)O)O
InChI
InChI=1S/C23H22O13/c1-7-16(29)19(32)22(34-8(2)24)23(33-7)36-21-18(31)15-11(26)5-10(25)6-14(15)35-20(21)9-3-12(27)17(30)13(28)4-9/h3-7,16,19,22-23,25-30,32H,1-2H3/t7-,16-,19+,22+,23-/m0/s1
InChIKey
HOTRKBCNUPCEGJ-BKPPBDSASA-N
Compound name
[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.10605 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.113326 214.1
[M+Na]+ 529.095268 220.2
[M-H]- 505.098774 218.6
[M+NH4]+ 524.139873 214.2
[M+K]+ 545.069208 222.7
[M+H-H2O]+ 489.103310 204.3
[M+HCOO]- 551.104251 220.0
[M+CH3COO]- 565.119901 238.3
[M+Na-2H]- 527.080716 240.5
[M]+ 506.10550142 218.9
[M]- 506.10659858 218.9
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.