CID 163105597

3-[[(2r,3s,4s,5r,6s)-5-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-[(e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Structural Information

Molecular Formula
C40H40O22
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[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)COC(=O)CC(=O)O)O)O)CO)O)O)O
InChI
InChI=1S/C40H40O22/c1-55-22-10-16(2-8-20(22)44)3-9-27(48)60-37-33(53)30(50)24(14-41)58-39(37)62-38-34(54)31(51)25(15-56-28(49)13-26(46)47)59-40(38)61-36-32(52)29-21(45)11-19(43)12-23(29)57-35(36)17-4-6-18(42)7-5-17/h2-12,24-25,30-31,33-34,37-45,50-51,53-54H,13-15H2,1H3,(H,46,47)/b9-3+/t24-,25-,30-,31-,33+,34+,37-,38-,39+,40+/m1/s1
InChIKey
PXPLBUCEWACUGN-BBWVJUBJSA-N
Compound name
3-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

872.2011 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.20838 281.0
[M+Na]+ 895.19032 284.1
[M-H]- 871.19382 281.8
[M+NH4]+ 890.23492 283.3
[M+K]+ 911.16426 277.1
[M+H-H2O]+ 855.19836 272.5
[M+HCOO]- 917.19930 284.2
[M+CH3COO]- 931.21495 287.0
[M+Na-2H]- 893.17577 305.7
[M]+ 872.20055 296.3
[M]- 872.20165 296.3
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.