CID 162985704

5,7-dihydroxy-2-[3-hydroxy-4-methoxy-5-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-methoxychromen-4-one

Structural Information

Molecular Formula
C22H22O12
SMILES
COC1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)OC)O
InChI
InChI=1S/C22H22O12/c1-30-20-11(25)3-8(4-14(20)34-22-18(29)16(27)12(26)7-32-22)19-21(31-2)17(28)15-10(24)5-9(23)6-13(15)33-19/h3-6,12,16,18,22-27,29H,7H2,1-2H3/t12-,16+,18-,22+/m1/s1
InChIKey
OEFVQTLECRIMST-NQHOWWFJSA-N
Compound name
5,7-dihydroxy-2-[3-hydroxy-4-methoxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.1111 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.11838 207.7
[M+Na]+ 501.10032 214.5
[M-H]- 477.10382 213.4
[M+NH4]+ 496.14492 209.7
[M+K]+ 517.07426 216.2
[M+H-H2O]+ 461.10836 197.7
[M+HCOO]- 523.10930 216.3
[M+CH3COO]- 537.12495 232.2
[M+Na-2H]- 499.08577 206.8
[M]+ 478.11055 213.3
[M]- 478.11165 213.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.