PubChemLite - Altertoxin vi (C20H12O5)

Structural Information

Molecular Formula

SMILES

C1=CC(=O)C2=C(C=CC3=C2[C@H]1[C@@H]4[C@@H]5[C@@H](O5)C(=O)C6=C(C=CC3=C46)O)O

InChI

InChI=1S/C20H12O5/c21-10-4-1-7-8-2-5-12(23)17-14(8)15(19-20(25-19)18(17)24)9-3-6-11(22)16(10)13(7)9/h1-6,9,15,19-21,23H/t9-,15-,19+,20-/m0/s1

InChIKey

WJEBWULXGPDPBD-BRPFIRHGSA-N

Compound name

(10R,11S,12R,14R)-5,17-dihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,8,16,18-heptaene-7,15-dione

Related CIDs

2D Structure

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]+	333.07576	171.2
[M+Na]+	355.05770	182.9
[M-H]-	331.06120	176.6
[M+NH4]+	350.10230	183.1
[M+K]+	371.03164	177.3
[M+H-H2O]+	315.06574	163.1
[M+HCOO]-	377.06668	180.7
[M+CH3COO]-	391.08233	181.3
[M+Na-2H]-	353.04315	178.2
[M]+	332.06793	176.9
[M]-	332.06903	176.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.07576

171.2

[M+Na]+

355.05770

182.9

[M-H]-

331.06120

176.6

[M+NH4]+

350.10230

183.1

[M+K]+

371.03164

177.3

[M+H-H2O]+

315.06574

163.1

[M+HCOO]-

377.06668

180.7

[M+CH3COO]-

391.08233

181.3

[M+Na-2H]-

353.04315

178.2

[M]+

332.06793

176.9

[M]-

332.06903

176.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Altertoxin vi

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe