CID 13888123

Rheinoside a

Structural Information

Molecular Formula
C27H30O16
SMILES
C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2(C5C(C(C(C(O5)CO)O)O)O)O)C=C(C=C4O)C(=O)O
InChI
InChI=1S/C27H30O16/c28-6-13-17(31)20(34)22(36)24(41-13)27(40)9-2-1-3-12(42-26-23(37)21(35)18(32)14(7-29)43-26)16(9)19(33)15-10(27)4-8(25(38)39)5-11(15)30/h1-5,13-14,17-18,20-24,26,28-32,34-37,40H,6-7H2,(H,38,39)
InChIKey
OJZWDOKDQBCANR-UHFFFAOYSA-N
Compound name
4,9-dihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

610.1534 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.16068 229.2
[M+Na]+ 633.14262 229.7
[M+NH4]+ 628.18722 229.3
[M+K]+ 649.11656 235.4
[M-H]- 609.14612 222.8
[M+Na-2H]- 631.12807 248.2
[M]+ 610.15285 227.3
[M]- 610.15395 227.3
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

patents stripe