CID 59991309

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

Structural Information

Molecular Formula
C26H28O16
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C26H28O16/c27-6-16-20(34)22(36)24(42-25-23(37)18(32)12(31)7-38-25)26(41-16)40-15-5-14-17(21(35)19(15)33)11(30)4-13(39-14)8-1-2-9(28)10(29)3-8/h1-5,12,16,18,20,22-29,31-37H,6-7H2/t12-,16-,18+,20-,22+,23-,24-,25+,26-/m1/s1
InChIKey
JVTRUQCRQTYOFF-MXPJCCORSA-N
Compound name
7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

596.13776 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.14504 232.6
[M+Na]+ 619.12698 236.2
[M-H]- 595.13048 227.9
[M+NH4]+ 614.17158 233.9
[M+K]+ 635.10092 233.0
[M+H-H2O]+ 579.13502 225.6
[M+HCOO]- 641.13596 235.9
[M+CH3COO]- 655.15161 240.0
[M+Na-2H]- 617.11243 255.5
[M]+ 596.13721 241.2
[M]- 596.13831 241.2
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

patents stripe