CID 14502653

[(2s,3r,4r,5s,6s)-2-[3-[(2s,3r,4r,5s,6s)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate

Structural Information

Molecular Formula
C32H36O17
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)OC(=O)C)O)C5=CC=C(C=C5)O)O)OC)O)OC(=O)C)O
InChI
InChI=1S/C32H36O17/c1-11-20(36)28(45-13(3)33)24(40)31(43-11)48-18-10-17-19(22(38)27(18)42-5)23(39)30(26(47-17)15-6-8-16(35)9-7-15)49-32-25(41)29(46-14(4)34)21(37)12(2)44-32/h6-12,20-21,24-25,28-29,31-32,35-38,40-41H,1-5H3/t11-,12-,20-,21-,24+,25+,28+,29+,31-,32-/m0/s1
InChIKey
OLDCKGQTUGLRNW-MHIZJTBXSA-N
Compound name
[(2S,3R,4R,5S,6S)-2-[3-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

692.19525 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.20253 255.3
[M+Na]+ 715.18447 258.6
[M-H]- 691.18797 253.6
[M+NH4]+ 710.22907 257.1
[M+K]+ 731.15841 251.2
[M+H-H2O]+ 675.19251 247.6
[M+HCOO]- 737.19345 258.6
[M+CH3COO]- 751.20910 262.2
[M+Na-2H]- 713.16992 279.5
[M]+ 692.19470 268.4
[M]- 692.19580 268.4
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.