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

0
Patents

446.0849 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.09218 196.9
[M+Na]+ 469.07412 203.2
[M-H]- 445.07762 197.7
[M+NH4]+ 464.11872 201.9
[M+K]+ 485.04806 202.2
[M+H-H2O]+ 429.08216 189.6
[M+HCOO]- 491.08310 201.4
[M+CH3COO]- 505.09875 226.9
[M+Na-2H]- 467.05957 194.7
[M]+ 446.08435 196.7
[M]- 446.08545 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.