CID 119258

Astilbin

Structural Information

Molecular Formula
C21H22O11
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
InChI
InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1
InChIKey
ZROGCCBNZBKLEL-MPRHSVQHSA-N
Compound name
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

166
References

567
Patents

450.1162 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.12348 203.4
[M+Na]+ 473.10542 209.0
[M-H]- 449.10892 207.2
[M+NH4]+ 468.15002 206.0
[M+K]+ 489.07936 209.3
[M+H-H2O]+ 433.11346 194.7
[M+HCOO]- 495.11440 208.0
[M+CH3COO]- 509.13005 226.1
[M+Na-2H]- 471.09087 200.7
[M]+ 450.11565 203.1
[M]- 450.11675 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

No patent data available for this compound.