CID 10096911

Chebi:66712

Structural Information

Molecular Formula
C26H30O9
SMILES
CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C
InChI
InChI=1S/C26H30O9/c1-14(2)3-9-18-20(34-26-25(33)24(32)23(31)21(13-27)35-26)12-10-17(22(18)30)19(29)11-6-15-4-7-16(28)8-5-15/h3-8,10-12,21,23-28,30-33H,9,13H2,1-2H3/b11-6+/t21-,23-,24+,25-,26-/m1/s1
InChIKey
HNRQFWQDRYQVNP-BAOGALEJSA-N
Compound name
(E)-1-[2-hydroxy-3-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.189 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.19628 215.9
[M+Na]+ 509.17822 218.6
[M-H]- 485.18172 218.1
[M+NH4]+ 504.22282 217.6
[M+K]+ 525.15216 215.5
[M+H-H2O]+ 469.18626 207.0
[M+HCOO]- 531.18720 223.0
[M+CH3COO]- 545.20285 231.7
[M+Na-2H]- 507.16367 208.6
[M]+ 486.18845 214.9
[M]- 486.18955 214.9
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.