CID 102273878

(2s,3s,4s,5r,6s)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-4-oxo-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C29H32O18
SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)OC
InChI
InChI=1S/C29H32O18/c1-41-11-4-3-9(5-12(11)42-2)25-21(35)18(32)16-13(44-25)6-10(43-28-24(38)20(34)22(36)26(47-28)27(39)40)7-14(16)45-29-23(37)19(33)17(31)15(8-30)46-29/h3-7,15,17,19-20,22-24,26,28-31,33-38H,8H2,1-2H3,(H,39,40)/t15-,17-,19+,20+,22+,23-,24-,26+,28-,29-/m1/s1
InChIKey
LRGSZBPJHRDTSP-IJAIKXGBSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-4-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.1589 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.16618 246.7
[M+Na]+ 691.14812 249.8
[M-H]- 667.15162 243.6
[M+NH4]+ 686.19272 248.1
[M+K]+ 707.12206 244.9
[M+H-H2O]+ 651.15616 239.8
[M+HCOO]- 713.15710 249.8
[M+CH3COO]- 727.17275 253.6
[M+Na-2H]- 689.13357 270.2
[M]+ 668.15835 256.5
[M]- 668.15945 256.5
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.