CID 101165191

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

Structural Information

Molecular Formula
C38H40O21
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@H]([C@H](O[C@H]3OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C38H40O21/c1-52-21-7-14(8-22(53-2)27(21)45)3-6-25(44)54-13-24-29(47)31(49)33(51)37(57-24)59-36-32(50)28(46)23(12-39)56-38(36)58-35-30(48)26-19(43)10-16(40)11-20(26)55-34(35)15-4-5-17(41)18(42)9-15/h3-11,23-24,28-29,31-33,36-43,45-47,49-51H,12-13H2,1-2H3/b6-3+/t23-,24-,28+,29-,31+,32+,33-,36-,37+,38+/m1/s1
InChIKey
OGKLOEXHEREECD-RWORVVEJSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

832.20624 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.21352 273.3
[M+Na]+ 855.19546 278.0
[M-H]- 831.19896 272.5
[M+NH4]+ 850.24006 275.7
[M+K]+ 871.16940 271.2
[M+H-H2O]+ 815.20350 266.6
[M+HCOO]- 877.20444 276.8
[M+CH3COO]- 891.22009 279.9
[M+Na-2H]- 853.18091 298.1
[M]+ 832.20569 286.7
[M]- 832.20679 286.7
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.