CID 131752324

Chebi:185521

Structural Information

Molecular Formula
C33H34O23
SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)OC6C(C(C(C(O6)C(=O)O)O)O)O
InChI
InChI=1S/C33H34O23/c34-11-5-10(51-33-27(21(41)20(40)26(55-33)30(48)49)56-32-23(43)17(37)19(39)25(54-32)29(46)47)6-14-15(11)12(35)7-13(52-14)8-1-3-9(4-2-8)50-31-22(42)16(36)18(38)24(53-31)28(44)45/h1-7,16-27,31-34,36-43H,(H,44,45)(H,46,47)(H,48,49)
InChIKey
ZXGPWPMIUHWEOJ-UHFFFAOYSA-N
Compound name
6-[6-carboxy-2-[2-[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

798.1491 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.15638 267.6
[M+Na]+ 821.13832 268.5
[M-H]- 797.14182 266.7
[M+NH4]+ 816.18292 269.1
[M+K]+ 837.11226 265.9
[M+H-H2O]+ 781.14636 263.0
[M+HCOO]- 843.14730 270.3
[M+CH3COO]- 857.16295 273.5
[M+Na-2H]- 819.12377 293.6
[M]+ 798.14855 278.6
[M]- 798.14965 278.6
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.