PubChemLite - Aflatoxin b2 (C17H14O6)

Structural Information

Molecular Formula

SMILES

COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5CCO[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/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1

InChIKey

WWSYXEZEXMQWHT-WNWIJWBNSA-N

Compound name

(3S,7R)-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-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]+	315.08632	164.3
[M+Na]+	337.06826	176.2
[M+NH4]+	332.11286	173.0
[M+K]+	353.04220	177.4
[M-H]-	313.07176	169.8
[M+Na-2H]-	335.05371	162.8
[M]+	314.07849	167.5
[M]-	314.07959	167.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.08632

164.3

[M+Na]+

337.06826

176.2

[M+NH4]+

332.11286

173.0

[M+K]+

353.04220

177.4

[M-H]-

313.07176

169.8

[M+Na-2H]-

335.05371

162.8

[M]+

314.07849

167.5

[M]-

314.07959

167.5

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

Aflatoxin b2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe