CID 163029051

2-[3,4-dihydroxy-5-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one

Structural Information

Molecular Formula
C21H20O12
SMILES
COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O
InChI
InChI=1S/C21H20O12/c1-30-20-17(28)14-9(23)4-8(22)5-12(14)32-19(20)7-2-10(24)15(26)13(3-7)33-21-18(29)16(27)11(25)6-31-21/h2-5,11,16,18,21-27,29H,6H2,1H3/t11-,16+,18-,21+/m1/s1
InChIKey
QCMDBALWJYMZBK-KQRRRXHLSA-N
Compound name
2-[3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.0955 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.10278 204.0
[M+Na]+ 487.08472 210.8
[M-H]- 463.08822 208.6
[M+NH4]+ 482.12932 205.9
[M+K]+ 503.05866 212.1
[M+H-H2O]+ 447.09276 194.5
[M+HCOO]- 509.09370 211.5
[M+CH3COO]- 523.10935 228.0
[M+Na-2H]- 485.07017 203.2
[M]+ 464.09495 207.7
[M]- 464.09605 207.7
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.