CID 3087148

Glucorhein

Structural Information

Molecular Formula
C21H18O11
SMILES
C1=CC(=C2C(=C1[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C(=CC(=C4)C(=O)O)O)O
InChI
InChI=1S/C21H18O11/c22-5-11-16(26)18(28)19(29)20(32-11)7-1-2-9(23)14-13(7)15(25)8-3-6(21(30)31)4-10(24)12(8)17(14)27/h1-4,11,16,18-20,22-24,26,28-29H,5H2,(H,30,31)/t11-,16-,18+,19-,20+/m1/s1
InChIKey
PGCSZXDXCSIDPZ-YCHGOBFUSA-N
Compound name
4,5-dihydroxy-9,10-dioxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

446.0849 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.092176 196.9
[M+Na]+ 469.074118 203.2
[M-H]- 445.077624 197.7
[M+NH4]+ 464.118723 201.9
[M+K]+ 485.048058 202.2
[M+H-H2O]+ 429.082160 189.6
[M+HCOO]- 491.083101 201.4
[M+CH3COO]- 505.098751 226.9
[M+Na-2H]- 467.059566 194.7
[M]+ 446.08435142 196.7
[M]- 446.08544858 196.7
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.