CID 163193390

(e)-1-[2-[(2s,3r,4r,5r)-3,4-dihydroxy-5-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

Structural Information

Molecular Formula
C26H30O13
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)OC3=CC(=CC(=C3C(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)O)O
InChI
InChI=1S/C26H30O13/c1-11-20(31)22(33)24(35)26(37-11)39-18-10-36-25(23(34)21(18)32)38-17-9-14(28)8-16(30)19(17)15(29)7-4-12-2-5-13(27)6-3-12/h2-9,11,18,20-28,30-35H,10H2,1H3/b7-4+/t11-,18+,20-,21-,22+,23+,24+,25-,26-/m0/s1
InChIKey
LEHJVTGYXXQXJI-QQYUGMHASA-N
Compound name
(E)-1-[2-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.16864 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.17592 226.7
[M+Na]+ 573.15786 230.8
[M-H]- 549.16136 230.2
[M+NH4]+ 568.20246 222.6
[M+K]+ 589.13180 229.1
[M+H-H2O]+ 533.16590 216.3
[M+HCOO]- 595.16684 230.3
[M+CH3COO]- 609.18249 243.4
[M+Na-2H]- 571.14331 249.9
[M]+ 550.16809 235.6
[M]- 550.16919 235.6
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.