CID 101999900

[(2r,3r,4s,5r,6s)-4-acetyloxy-3,5-dihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (e)-3-(4-hydroxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C32H30O13
SMILES
CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)OC2=CC(=C3C(=O)CC(OC3=C2)C4=CC=C(C=C4)O)O)COC(=O)/C=C/C5=CC=C(C=C5)O)O
InChI
InChI=1S/C32H30O13/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/h2-13,24,26,29-32,34-36,39-40H,14-15H2,1H3/b11-4+/t24?,26-,29-,30-,31+,32-/m1/s1
InChIKey
PBWUEUVZONMXCY-WQVWMJRISA-N
Compound name
[(2R,3R,4S,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.16864 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.17592 241.6
[M+Na]+ 645.15786 242.4
[M-H]- 621.16136 249.1
[M+NH4]+ 640.20246 236.6
[M+K]+ 661.13180 244.8
[M+H-H2O]+ 605.16590 229.5
[M+HCOO]- 667.16684 245.3
[M+CH3COO]- 681.18249 259.9
[M+Na-2H]- 643.14331 265.2
[M]+ 622.16809 244.0
[M]- 622.16919 244.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.