CID 9983198

(2s)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-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
C23H26O12
SMILES
COC1=CC(=CC(=C1O)OC)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C23H26O12/c1-31-15-3-9(4-16(32-2)19(15)27)12-7-11(26)18-13(33-12)5-10(25)6-14(18)34-23-22(30)21(29)20(28)17(8-24)35-23/h3-6,12,17,20-25,27-30H,7-8H2,1-2H3/t12-,17+,20+,21-,22+,23+/m0/s1
InChIKey
JUTUYETVYPXSNI-MCCOEBRUSA-N
Compound name
(2S)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-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

494.14243 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.14971 212.6
[M+Na]+ 517.13165 217.1
[M-H]- 493.13515 217.2
[M+NH4]+ 512.17625 213.8
[M+K]+ 533.10559 218.9
[M+H-H2O]+ 477.13969 202.9
[M+HCOO]- 539.14063 218.0
[M+CH3COO]- 553.15628 235.9
[M+Na-2H]- 515.11710 209.9
[M]+ 494.14188 215.9
[M]- 494.14298 215.9
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.