CID 23760111

Acon1_001765

Structural Information

Molecular Formula
C39H34O14
SMILES
C1C(OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)O)C6=CC=C(C=C6)O
InChI
InChI=1S/C39H34O14/c40-24-9-1-21(2-10-24)5-15-33(45)49-20-32-36(47)38(53-34(46)16-6-22-3-11-25(41)12-4-22)37(48)39(52-32)50-27-17-28(43)35-29(44)19-30(51-31(35)18-27)23-7-13-26(42)14-8-23/h1-18,30,32,36-43,47-48H,19-20H2/b15-5+,16-6+/t30?,32-,36-,37-,38+,39-/m1/s1
InChIKey
YHSNRKOEKHUGSK-MNTHYFCQSA-N
Compound name
[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-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
1
Annotation Hits

0
References

0
Patents

726.1949 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.20218 259.6
[M+Na]+ 749.18412 265.0
[M-H]- 725.18762 258.9
[M+NH4]+ 744.22872 262.1
[M+K]+ 765.15806 256.2
[M+H-H2O]+ 709.19216 245.5
[M+HCOO]- 771.19310 263.5
[M+CH3COO]- 785.20875 266.9
[M+Na-2H]- 747.16957 281.5
[M]+ 726.19435 278.9
[M]- 726.19545 278.9
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.