CID 14484614

[(2s,3r,4r,5r,6s)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-3-yl] 4-hydroxybenzoate

Structural Information

Molecular Formula
C37H30O15
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C5=CC=C(C=C5)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O
InChI
InChI=1S/C37H30O15/c1-17-32(50-28(44)13-4-18-2-8-21(38)9-3-18)31(46)35(51-36(47)19-5-10-22(39)11-6-19)37(48-17)52-34-30(45)29-26(43)15-23(40)16-27(29)49-33(34)20-7-12-24(41)25(42)14-20/h2-17,31-32,35,37-43,46H,1H3/b13-4+/t17-,31+,32-,35+,37-/m0/s1
InChIKey
VJZCKTQRIDJDHL-CQWNOICSSA-N
Compound name
[(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-3-yl] 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

714.15845 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.16573 255.6
[M+Na]+ 737.14767 262.5
[M-H]- 713.15117 256.3
[M+NH4]+ 732.19227 259.1
[M+K]+ 753.12161 252.8
[M+H-H2O]+ 697.15571 242.9
[M+HCOO]- 759.15665 260.5
[M+CH3COO]- 773.17230 264.0
[M+Na-2H]- 735.13312 278.2
[M]+ 714.15790 277.8
[M]- 714.15900 277.8
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.