CID 102402334

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

Structural Information

Molecular Formula
C28H30O18
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)O
InChI
InChI=1S/C28H30O18/c1-41-11-3-2-8(4-10(11)30)24-20(35)17(32)15-12(43-24)5-9(42-27-23(38)19(34)21(36)25(46-27)26(39)40)6-13(15)44-28-22(37)18(33)16(31)14(7-29)45-28/h2-6,14,16,18-19,21-23,25,27-31,33-38H,7H2,1H3,(H,39,40)/t14-,16-,18+,19+,21+,22-,23-,25+,27-,28-/m1/s1
InChIKey
JQPZSQYKXDAZDQ-ZFUZCUQGSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.1432 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.15048 242.6
[M+Na]+ 677.13242 245.7
[M-H]- 653.13592 239.3
[M+NH4]+ 672.17702 244.0
[M+K]+ 693.10636 241.6
[M+H-H2O]+ 637.14046 235.9
[M+HCOO]- 699.14140 245.8
[M+CH3COO]- 713.15705 249.7
[M+Na-2H]- 675.11787 266.2
[M]+ 654.14265 252.3
[M]- 654.14375 252.3
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.