CID 163104835

(2s)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2s,3r,4r,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one

Structural Information

Molecular Formula
C21H22O10
SMILES
C1[C@H](OC2=C(C1=O)C=CC(=C2[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)C4=CC(=C(C=C4)O)O
InChI
InChI=1S/C21H22O10/c22-7-15-17(27)18(28)19(29)21(31-15)16-11(24)4-2-9-12(25)6-14(30-20(9)16)8-1-3-10(23)13(26)5-8/h1-5,14-15,17-19,21-24,26-29H,6-7H2/t14-,15+,17-,18-,19+,21-/m0/s1
InChIKey
LCNHZAAYBQWOCS-QSKLSLQMSA-N
Compound name
(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.1213 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.12858 200.6
[M+Na]+ 457.11052 205.8
[M-H]- 433.11402 204.1
[M+NH4]+ 452.15512 203.7
[M+K]+ 473.08446 204.9
[M+H-H2O]+ 417.11856 192.1
[M+HCOO]- 479.11950 205.2
[M+CH3COO]- 493.13515 221.7
[M+Na-2H]- 455.09597 198.3
[M]+ 434.12075 198.4
[M]- 434.12185 198.4
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.