CID 102470743

(2s,3s,4s,5r,6r)-6-[(2s,3r,4s,5s,6s)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C28H28O18
SMILES
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)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/C28H28O18/c1-41-14-4-8(2-3-10(14)29)13-7-12(31)16-11(30)5-9(6-15(16)43-13)42-28-24(20(35)19(34)23(45-28)26(39)40)46-27-21(36)17(32)18(33)22(44-27)25(37)38/h2-7,17-24,27-30,32-36H,1H3,(H,37,38)(H,39,40)/t17-,18-,19-,20-,21+,22-,23-,24+,27-,28+/m0/s1
InChIKey
MEUYKMSNZLTEBE-BBKSNKDASA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.12756 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.13484 243.4
[M+Na]+ 675.11678 245.9
[M-H]- 651.12028 241.0
[M+NH4]+ 670.16138 244.9
[M+K]+ 691.09072 241.4
[M+H-H2O]+ 635.12482 235.8
[M+HCOO]- 697.12576 246.6
[M+CH3COO]- 711.14141 250.5
[M+Na-2H]- 673.10223 267.0
[M]+ 652.12701 254.7
[M]- 652.12811 254.7
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.