CID 104860

Altertoxin i

Structural Information

Molecular Formula

C₂₀H₁₆O₆

SMILES

C1C[C@]2([C@@H]3[C@H](CC(=O)C4=C(C=CC(=C34)C5=C2C(=C(C=C5)O)C1=O)O)O)O

InChI

InChI=1S/C20H16O6/c21-10-3-1-8-9-2-4-11(22)17-12(23)5-6-20(26,18(9)17)19-14(25)7-13(24)16(10)15(8)19/h1-4,14,19,21-22,25-26H,5-7H2/t14-,19+,20-/m0/s1

InChIKey

GJIALGLHOBXNAT-KPOBHBOGSA-N

Compound name

(12S,12aS,12bR)-4,9,12,12b-tetrahydroxy-2,11,12,12a-tetrahydro-1H-perylene-3,10-dione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 25
References: 64
Patents: 352.0947 Da
Monoisotopic Mass: 1.4
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]+	353.101976	178.1
[M+Na]+	375.083918	186.4
[M-H]-	351.087424	178.7
[M+NH4]+	370.128523	194.9
[M+K]+	391.057858	181.1
[M+H-H2O]+	335.091960	170.8
[M+HCOO]-	397.092901	185.0
[M+CH3COO]-	411.108551	186.6
[M+Na-2H]-	373.069366	183.2
[M]+	352.09415142	177.0
[M]-	352.09524858	177.0

Literature stripe

literature stripe

Patent stripe

patents stripe