CID 12305280

1401-20-3

Structural Information

Molecular Formula
C21H22O11
SMILES
C1=CC(=CC=C1/C=C/C(=O)C2=C(C(=C(C=C2O)O)O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI
InChI=1S/C21H22O11/c22-8-14-17(28)18(29)19(30)21(31-14)32-20-15(12(25)7-13(26)16(20)27)11(24)6-3-9-1-4-10(23)5-2-9/h1-7,14,17-19,21-23,25-30H,8H2/b6-3+/t14-,17-,18+,19-,21?/m1/s1
InChIKey
CDYQWSDJFXZWAX-KWEGHWBSSA-N
Compound name
(E)-3-(4-hydroxyphenyl)-1-[3,4,6-trihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

72
References

0
Patents

450.1162 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.12348 203.0
[M+Na]+ 473.10542 211.1
[M+NH4]+ 468.15002 203.4
[M+K]+ 489.07936 211.2
[M-H]- 449.10892 202.9
[M+Na-2H]- 471.09087 201.6
[M]+ 450.11565 203.4
[M]- 450.11675 203.4
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.