CID 25201116

(1's,5'r)-5'-hydroxyaverantin

Structural Information

Molecular Formula

C₂₀H₂₀O₈

SMILES

C[C@H](CCC[C@@H](C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O)O)O

InChI

InChI=1S/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/t8-,12+/m1/s1

InChIKey

GGNDESPZSKTNHV-PELKAZGASA-N

Compound name

2-[(1S,5R)-1,5-dihydroxyhexyl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 388.1158 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	389.123076	186.0
[M+Na]+	411.105018	192.9
[M-H]-	387.108524	184.0
[M+NH4]+	406.149623	195.8
[M+K]+	427.078958	189.4
[M+H-H2O]+	371.113060	180.1
[M+HCOO]-	433.114001	195.0
[M+CH3COO]-	447.129651	215.6
[M+Na-2H]-	409.090466	184.2
[M]+	388.11525142	187.2
[M]-	388.11634858	187.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.