CID 73157760

1,5,8-trihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10h-anthracen-9-one

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]+ 435.12858 198.6
[M+Na]+ 457.11052 204.8
[M-H]- 433.11402 198.1
[M+NH4]+ 452.15512 203.9
[M+K]+ 473.08446 202.5
[M+H-H2O]+ 417.11856 191.4
[M+HCOO]- 479.11950 202.1
[M+CH3COO]- 493.13515 222.4
[M+Na-2H]- 455.09597 196.5
[M]+ 434.12075 197.2
[M]- 434.12185 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.