CID 101618934

[(2r,3s,4s,5r,6s)-6-[(2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Structural Information

Molecular Formula
C31H36O19
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)OC)O)OC)CO)O)O)O)O
InChI
InChI=1S/C31H36O19/c1-10(33)45-9-18-21(37)24(40)25(41)30(48-18)49-28-22(38)17(8-32)47-31(26(28)42)50-29-23(39)19-13(35)6-12(34)7-14(19)46-27(29)11-4-15(43-2)20(36)16(5-11)44-3/h4-7,17-18,21-22,24-26,28,30-32,34-38,40-42H,8-9H2,1-3H3/t17-,18-,21-,22+,24+,25-,26-,28+,30+,31+/m1/s1
InChIKey
BHRTWWYZDFOMPD-QVGLHZPJSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

712.18506 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.19234 254.4
[M+Na]+ 735.17428 257.6
[M-H]- 711.17778 251.7
[M+NH4]+ 730.21888 255.9
[M+K]+ 751.14822 252.0
[M+H-H2O]+ 695.18232 248.1
[M+HCOO]- 757.18326 257.5
[M+CH3COO]- 771.19891 261.1
[M+Na-2H]- 733.15973 278.4
[M]+ 712.18451 264.0
[M]- 712.18561 264.0
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.