CID 11827998

Chembl504292

Structural Information

Molecular Formula
C30H28O12
SMILES
C1=CC(=CC=C1/C=C/C(=O)C2=C(C(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O
InChI
InChI=1S/C30H28O12/c31-15-23-27(38)28(39)29(42-24(35)14-6-17-3-9-19(33)10-4-17)30(41-23)40-22-13-11-20(25(36)26(22)37)21(34)12-5-16-1-7-18(32)8-2-16/h1-14,23,27-33,36-39H,15H2/b12-5+,14-6+/t23-,27-,28+,29-,30-/m1/s1
InChIKey
XKPBAPHWYIKWSN-SVQBVAIGSA-N
Compound name
[(2S,3R,4S,5S,6R)-2-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

580.1581 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.16538 232.7
[M+Na]+ 603.14732 233.7
[M-H]- 579.15082 236.7
[M+NH4]+ 598.19192 228.8
[M+K]+ 619.12126 232.7
[M+H-H2O]+ 563.15536 221.4
[M+HCOO]- 625.15630 238.4
[M+CH3COO]- 639.17195 246.8
[M+Na-2H]- 601.13277 225.8
[M]+ 580.15755 232.4
[M]- 580.15865 232.4
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.