CID 101428180

7-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-3-(4-methoxyphenyl)chromen-4-one

Structural Information

Molecular Formula
C28H32O14
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C4=C(C=C3)C(=O)C(=CO4)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O
InChI
InChI=1S/C28H32O14/c1-11-18(30)22(34)24(36)27(39-11)42-26-23(35)20(32)17(9-29)41-28(26)40-16-8-7-14-19(31)15(10-38-25(14)21(16)33)12-3-5-13(37-2)6-4-12/h3-8,10-11,17-18,20,22-24,26-30,32-36H,9H2,1-2H3/t11-,17+,18-,20+,22+,23-,24+,26+,27-,28+/m0/s1
InChIKey
BLCSJLFCYHDNBE-UDQXXLSGSA-N
Compound name
7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-3-(4-methoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.1792 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.18648 238.0
[M+Na]+ 615.16842 242.0
[M-H]- 591.17192 233.6
[M+NH4]+ 610.21302 239.4
[M+K]+ 631.14236 237.1
[M+H-H2O]+ 575.17646 229.9
[M+HCOO]- 637.17740 241.3
[M+CH3COO]- 651.19305 255.8
[M+Na-2H]- 613.15387 260.6
[M]+ 592.17865 248.0
[M]- 592.17975 248.0
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.