CID 10032927

Chembl446770

Structural Information

Molecular Formula
C39H32O15
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)C5=CC=C(C=C5)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O
InChI
InChI=1S/C39H32O15/c40-23-9-1-20(2-10-23)5-15-30(45)50-19-29-33(47)37(53-31(46)16-6-21-3-11-24(41)12-4-21)35(49)39(52-29)54-38-34(48)32-27(44)17-26(43)18-28(32)51-36(38)22-7-13-25(42)14-8-22/h1-18,29,33,35,37,39-44,47,49H,19H2/b15-5+,16-6+/t29-,33-,35-,37+,39+/m1/s1
InChIKey
NFSCOXCDAAETPI-WSLAOOLZSA-N
Compound name
[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

6
Patents

740.17413 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.18141 259.3
[M+Na]+ 763.16335 265.9
[M-H]- 739.16685 259.8
[M+NH4]+ 758.20795 262.6
[M+K]+ 779.13729 256.3
[M+H-H2O]+ 723.17139 245.9
[M+HCOO]- 785.17233 263.9
[M+CH3COO]- 799.18798 267.3
[M+Na-2H]- 761.14880 281.4
[M]+ 740.17358 281.1
[M]- 740.17468 281.1
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.