CID 73157760

Fh165627

Structural Information

Molecular Formula
C21H22O10
SMILES
C1=CC(=C2C(=C1O)C(C3=C(C2=O)C(=CC(=C3)CO)O)C4C(C(C(C(O4)CO)O)O)O)O
InChI
InChI=1S/C21H22O10/c22-5-7-3-8-13(11(26)4-7)18(28)16-10(25)2-1-9(24)15(16)14(8)21-20(30)19(29)17(27)12(6-23)31-21/h1-4,12,14,17,19-27,29-30H,5-6H2
InChIKey
LJCDCYLYUCZUGL-UHFFFAOYSA-N
Compound name
1,5,8-trihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.1213 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.128576 198.6
[M+Na]+ 457.110518 204.8
[M-H]- 433.114024 198.1
[M+NH4]+ 452.155123 203.9
[M+K]+ 473.084458 202.5
[M+H-H2O]+ 417.118560 191.4
[M+HCOO]- 479.119501 202.1
[M+CH3COO]- 493.135151 222.4
[M+Na-2H]- 455.095966 196.5
[M]+ 434.12075142 197.2
[M]- 434.12184858 197.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.