CID 11968663

[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methyl (e)-3-(4-hydroxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C36H36O18
SMILES
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=C(C=C6)O)O)O)O)O
InChI
InChI=1S/C36H36O18/c37-13-22-26(42)29(45)31(47)35(52-22)50-19-11-20(40)25-21(12-19)51-33(16-4-8-18(39)9-5-16)34(28(25)44)54-36-32(48)30(46)27(43)23(53-36)14-49-24(41)10-3-15-1-6-17(38)7-2-15/h1-12,22-23,26-27,29-32,35-40,42-43,45-48H,13-14H2/b10-3+/t22-,23-,26-,27-,29+,30+,31-,32-,35-,36+/m1/s1
InChIKey
ICHAVOGAOVFEKK-HWPGJSKQSA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-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

756.1902 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.19748 261.2
[M+Na]+ 779.17942 265.7
[M-H]- 755.18292 259.4
[M+NH4]+ 774.22402 263.4
[M+K]+ 795.15336 260.0
[M+H-H2O]+ 739.18746 252.6
[M+HCOO]- 801.18840 264.7
[M+CH3COO]- 815.20405 268.1
[M+Na-2H]- 777.16487 284.9
[M]+ 756.18965 275.7
[M]- 756.19075 275.7
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.