CID 25201661

2-[3-(beta-d-glucopyranosyloxy)-4,5-dihydroxyphenyl]-7-hydroxy-5-oxidochromenium-3-yl 6-o-(carboxylatoacetyl)-beta-d-glucopyranoside

Structural Information

Molecular Formula
C30H32O20
SMILES
C1=C(C=C(C(=C1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=C(C=C4C(=CC(=O)C=C4O3)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O
InChI
InChI=1S/C30H32O20/c31-7-17-22(39)24(41)26(43)29(49-17)47-15-2-9(1-13(34)21(15)38)28-16(5-11-12(33)3-10(32)4-14(11)46-28)48-30-27(44)25(42)23(40)18(50-30)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,33-34,38-44H,6-8H2,(H,35,36)/t17-,18-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1
InChIKey
PYPACINRSSMQPX-YEQKKNNOSA-N
Compound name
3-[[(2R,3S,4S,5R,6S)-6-[2-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

712.1487 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.15598 248.1
[M+Na]+ 735.13792 249.6
[M+NH4]+ 730.18252 249.2
[M+K]+ 751.11186 255.1
[M-H]- 711.14142 243.1
[M+Na-2H]- 733.12337 270.5
[M]+ 712.14815 247.4
[M]- 712.14925 247.4
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.