CID 101999899

[(2r,3r,4s,5r,6s)-4-acetyloxy-3,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (e)-3-(4-hydroxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C32H28O13
SMILES
CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)COC(=O)/C=C/C5=CC=C(C=C5)O)O
InChI
InChI=1S/C32H28O13/c1-16(33)42-31-29(39)26(15-41-27(38)11-4-17-2-7-19(34)8-3-17)45-32(30(31)40)43-21-12-22(36)28-23(37)14-24(44-25(28)13-21)18-5-9-20(35)10-6-18/h2-14,26,29-32,34-36,39-40H,15H2,1H3/b11-4+/t26-,29-,30-,31+,32-/m1/s1
InChIKey
PDUDZEVWHZXBNE-RTMDKLGPSA-N
Compound name
[(2R,3R,4S,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.153 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.16028 241.9
[M+Na]+ 643.14222 244.3
[M-H]- 619.14572 250.3
[M+NH4]+ 638.18682 237.1
[M+K]+ 659.11616 246.7
[M+H-H2O]+ 603.15026 229.2
[M+HCOO]- 665.15120 248.2
[M+CH3COO]- 679.16685 259.0
[M+Na-2H]- 641.12767 237.9
[M]+ 620.15245 246.7
[M]- 620.15355 246.7
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.