CID 101844291

(2s)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

Structural Information

Molecular Formula
C21H22O11
SMILES
C1[C@H](OC2=C(C1=O)C(=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O
InChI
InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-15-5-9(23)4-14-17(15)12(26)6-13(30-14)8-1-2-10(24)11(25)3-8/h1-5,13,16,18-25,27-29H,6-7H2/t13-,16+,18+,19-,20+,21+/m0/s1
InChIKey
DMUFTHUNUKRXSC-ITSUVCJSSA-N
Compound name
(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.1162 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.12348 202.1
[M+Na]+ 473.10542 206.8
[M-H]- 449.10892 205.5
[M+NH4]+ 468.15002 204.4
[M+K]+ 489.07936 206.9
[M+H-H2O]+ 433.11346 193.2
[M+HCOO]- 495.11440 206.8
[M+CH3COO]- 509.13005 224.4
[M+Na-2H]- 471.09087 200.2
[M]+ 450.11565 201.3
[M]- 450.11675 201.3
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.