CID 162939524

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

Structural Information

Molecular Formula
C23H24O12
SMILES
COC1=CC(=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)OC
InChI
InChI=1S/C23H24O12/c1-31-10-3-9(4-11(5-10)32-2)22-20(29)18(27)16-13(25)6-12(7-14(16)34-22)33-23-21(30)19(28)17(26)15(8-24)35-23/h3-7,15,17,19,21,23-26,28-30H,8H2,1-2H3/t15-,17-,19+,21-,23-/m1/s1
InChIKey
YJVIBQPIETZRSU-MQEWLLHDSA-N
Compound name
2-(3,5-dimethoxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.12677 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.13405 212.0
[M+Na]+ 515.11599 218.3
[M-H]- 491.11949 217.5
[M+NH4]+ 510.16059 213.4
[M+K]+ 531.08993 219.9
[M+H-H2O]+ 475.12403 201.9
[M+HCOO]- 537.12497 220.2
[M+CH3COO]- 551.14062 235.0
[M+Na-2H]- 513.10144 210.7
[M]+ 492.12622 217.9
[M]- 492.12732 217.9
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.