CID 162914534

[(2s,3r,4s,5s,6r)-2-[(2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C36H36O19
SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)O
InChI
InChI=1S/C36H36O19/c37-12-22-26(45)29(48)33(53-24(44)8-2-14-1-7-18(41)19(42)9-14)35(51-22)55-34-30(49)27(46)23(13-38)52-36(34)54-32-28(47)25-20(43)10-17(40)11-21(25)50-31(32)15-3-5-16(39)6-4-15/h1-11,22-23,26-27,29-30,33-43,45-46,48-49H,12-13H2/b8-2+/t22-,23-,26-,27-,29+,30+,33-,34-,35+,36+/m1/s1
InChIKey
WWDDIZKMYOSFSR-VZZHVYOJSA-N
Compound name
[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

772.18506 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.19234 262.5
[M+Na]+ 795.17428 267.0
[M-H]- 771.17778 260.9
[M+NH4]+ 790.21888 264.7
[M+K]+ 811.14822 261.4
[M+H-H2O]+ 755.18232 254.6
[M+HCOO]- 817.18326 266.0
[M+CH3COO]- 831.19891 269.4
[M+Na-2H]- 793.15973 286.6
[M]+ 772.18451 276.5
[M]- 772.18561 276.5
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.