CID 46926145

Norsolorinic acid anthrone

Structural Information

Molecular Formula

C₂₀H₂₀O₆

SMILES

CCCCCC(=O)C1=C(C=C2CC3=C(C(=CC(=C3)O)O)C(=O)C2=C1O)O

InChI

InChI=1S/C20H20O6/c1-2-3-4-5-13(22)18-14(23)8-11-6-10-7-12(21)9-15(24)16(10)19(25)17(11)20(18)26/h7-9,21,23-24,26H,2-6H2,1H3

InChIKey

CIFXLTLZYCPTJK-UHFFFAOYSA-N

Compound name

2-hexanoyl-1,3,6,8-tetrahydroxy-10H-anthracen-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 356.12598 Da
Monoisotopic Mass: 4.6
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]+	357.133256	180.8
[M+Na]+	379.115198	188.9
[M-H]-	355.118704	181.4
[M+NH4]+	374.159803	193.6
[M+K]+	395.089138	184.0
[M+H-H2O]+	339.123240	174.5
[M+HCOO]-	401.124181	193.8
[M+CH3COO]-	415.139831	211.9
[M+Na-2H]-	377.100646	181.2
[M]+	356.12543142	182.8
[M]-	356.12652858	182.8

Literature stripe

literature stripe

Patent stripe

patents stripe