CID 49770805

[(3r,4r,5r)-3-acetoxy-2,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3r,4s,5r,6r)-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]oxy-chromen-3-yl]oxy-tetrahydropyran-4-yl] acetate

Structural Information

Molecular Formula
C29H30O18
SMILES
CC(=O)O[C@@H]1[C@H](C(OC([C@@H]1OC(=O)C)O)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4[C@@H]([C@H]([C@H]([C@@H](O4)O)O)O)O)C5=CC=C(C=C5)O)O
InChI
InChI=1S/C29H30O18/c1-9(30)41-24-21(38)29(47-27(40)25(24)42-10(2)31)45-23-17(34)16-14(33)7-13(43-28-20(37)18(35)19(36)26(39)46-28)8-15(16)44-22(23)11-3-5-12(32)6-4-11/h3-8,18-21,24-29,32-33,35-40H,1-2H3/t18-,19+,20+,21+,24+,25+,26+,27?,28?,29?/m0/s1
InChIKey
NEPVLNGYHHSXBT-BGHCOUFOSA-N
Compound name
[(3R,4R,5R)-3-acetyloxy-2,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxychromen-3-yl]oxyoxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

666.1432 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.15048 247.3
[M+Na]+ 689.13242 249.8
[M-H]- 665.13592 245.0
[M+NH4]+ 684.17702 248.7
[M+K]+ 705.10636 244.6
[M+H-H2O]+ 649.14046 239.5
[M+HCOO]- 711.14140 250.4
[M+CH3COO]- 725.15705 254.2
[M+Na-2H]- 687.11787 270.7
[M]+ 666.14265 258.6
[M]- 666.14375 258.6
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.