CID 101949838

3-[[(2r,3s,4s,5r,6s)-6-[3-[(2s,3r,4s,5s,6r)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Structural Information

Molecular Formula
C35H39O23
SMILES
COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O
InChI
InChI=1S/C35H38O23/c1-50-17-3-12(4-18(51-2)26(17)43)33-19(56-35-32(49)30(47)28(45)21(58-35)11-53-25(42)9-23(39)40)7-14-15(36)5-13(6-16(14)55-33)54-34-31(48)29(46)27(44)20(57-34)10-52-24(41)8-22(37)38/h3-7,20-21,27-32,34-35,44-49H,8-11H2,1-2H3,(H3-,36,37,38,39,40,43)/p+1/t20-,21-,27-,28-,29+,30+,31-,32-,34-,35-/m1/s1
InChIKey
MGXVJWFWNDVDSQ-CBPISELESA-O
Compound name
3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

827.18823 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.19551 269.6
[M+Na]+ 850.17745 272.5
[M-H]- 826.18095 269.5
[M+NH4]+ 845.22205 272.3
[M+K]+ 866.15139 266.3
[M+H-H2O]+ 810.18549 263.5
[M+HCOO]- 872.18643 273.5
[M+CH3COO]- 886.20208 276.6
[M+Na-2H]- 848.16290 296.9
[M]+ 827.18768 292.5
[M]- 827.18878 292.5
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.