CID 102276027

[(2s,3s,4r,5r,6r)-3,5-dihydroxy-2-methyl-6-[[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] 2-methylbutanoate

Structural Information

Molecular Formula
C33H40O15
SMILES
CCC(C)C(=O)O[C@@H]1[C@H]([C@@H](O[C@H]([C@@H]1O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)C)O
InChI
InChI=1S/C33H40O15/c1-5-14(2)31(41)48-30-25(36)15(3)44-32(29(30)40)43-13-23-26(37)27(38)28(39)33(47-23)45-18-10-19(34)24-20(35)12-21(46-22(24)11-18)16-6-8-17(42-4)9-7-16/h6-12,14-15,23,25-30,32-34,36-40H,5,13H2,1-4H3/t14?,15-,23+,25-,26+,27-,28+,29+,30+,32+,33+/m0/s1
InChIKey
QURQCINSSPAJEH-HRTMHOJESA-N
Compound name
[(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.2367 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.24398 255.0
[M+Na]+ 699.22592 258.4
[M-H]- 675.22942 252.7
[M+NH4]+ 694.27052 256.7
[M+K]+ 715.19986 251.7
[M+H-H2O]+ 659.23396 246.0
[M+HCOO]- 721.23490 258.3
[M+CH3COO]- 735.25055 261.9
[M+Na-2H]- 697.21137 279.0
[M]+ 676.23615 268.9
[M]- 676.23725 268.9
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.