CID 101113789

7-[(2s,3r,4s,5r)-4,5-dihydroxy-3-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Structural Information

Molecular Formula
C25H26O14
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O
InChI
InChI=1S/C25H26O14/c26-10-3-1-9(2-4-10)14-5-11(27)17-15(37-14)6-16(20(32)21(17)33)38-25-23(19(31)13(29)8-36-25)39-24-22(34)18(30)12(28)7-35-24/h1-6,12-13,18-19,22-26,28-34H,7-8H2/t12-,13-,18+,19+,22-,23-,24+,25+/m1/s1
InChIKey
JULUBRPGFQSYOZ-FWCIWKIHSA-N
Compound name
7-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.13226 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.13954 228.5
[M+Na]+ 573.12148 231.9
[M-H]- 549.12498 223.5
[M+NH4]+ 568.16608 229.6
[M+K]+ 589.09542 228.6
[M+H-H2O]+ 533.12952 220.1
[M+HCOO]- 595.13046 231.7
[M+CH3COO]- 609.14611 235.9
[M+Na-2H]- 571.10693 250.4
[M]+ 550.13171 237.6
[M]- 550.13281 237.6
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.