PubChemLite - Aflatoxicol (C17H14O6)

Structural Information

Molecular Formula

SMILES

COC1=C2C3=C([C@H](CC3)O)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1

InChI

InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8-9,17-18H,2-3H2,1H3/t8-,9-,17+/m0/s1

InChIKey

WYIWLDSPNDMZIT-IRWWLHRVSA-N

Compound name

(3S,7R,16S)-16-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaen-18-one

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]+	315.08632	163.7
[M+Na]+	337.06826	175.3
[M-H]-	313.07176	173.4
[M+NH4]+	332.11286	183.7
[M+K]+	353.04220	174.6
[M+H-H2O]+	297.07630	162.6
[M+HCOO]-	359.07724	180.8
[M+CH3COO]-	373.09289	177.5
[M+Na-2H]-	335.05371	166.9
[M]+	314.07849	171.6
[M]-	314.07959	171.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.08632

163.7

[M+Na]+

337.06826

175.3

[M-H]-

313.07176

173.4

[M+NH4]+

332.11286

183.7

[M+K]+

353.04220

174.6

[M+H-H2O]+

297.07630

162.6

[M+HCOO]-

359.07724

180.8

[M+CH3COO]-

373.09289

177.5

[M+Na-2H]-

335.05371

166.9

[M]+

314.07849

171.6

[M]-

314.07959

171.6

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

Aflatoxicol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe