CID 154496558

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

Structural Information

Molecular Formula
C21H20O11
SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C21H20O11/c22-7-14-16(26)17(27)19(29)21(32-14)31-12-4-1-8(5-11(12)24)20-18(28)15(25)10-3-2-9(23)6-13(10)30-20/h1-6,14,16-17,19,21-24,26-29H,7H2/t14-,16-,17+,19-,21-/m1/s1
InChIKey
AYURXOXPTWHCEY-OWQBGRFZSA-N
Compound name
3,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

448.10056 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.10784 201.2
[M+Na]+ 471.08978 207.8
[M-H]- 447.09328 205.5
[M+NH4]+ 466.13438 203.7
[M+K]+ 487.06372 207.7
[M+H-H2O]+ 431.09782 191.9
[M+HCOO]- 493.09876 208.7
[M+CH3COO]- 507.11441 223.6
[M+Na-2H]- 469.07523 200.8
[M]+ 448.10001 203.1
[M]- 448.10111 203.1
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

patents stripe