Aflatoxin b1 (C17H12O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H12O6/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/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1

InChIKey

OQIQSTLJSLGHID-WNWIJWBNSA-N

Compound name

(3S,7R)-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-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]+	313.07068	162.9
[M+Na]+	335.05262	175.1
[M-H]-	311.05612	173.8
[M+NH4]+	330.09722	183.4
[M+K]+	351.02656	174.6
[M+H-H2O]+	295.06066	161.5
[M+HCOO]-	357.06160	181.6
[M+CH3COO]-	371.07725	177.3
[M+Na-2H]-	333.03807	166.2
[M]+	312.06285	171.6
[M]-	312.06395	171.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

313.07068

162.9

[M+Na]+

335.05262

175.1

[M-H]-

311.05612

173.8

[M+NH4]+

330.09722

183.4

[M+K]+

351.02656

174.6

[M+H-H2O]+

295.06066

161.5

[M+HCOO]-

357.06160

181.6

[M+CH3COO]-

371.07725

177.3

[M+Na-2H]-

333.03807

166.2

[M]+

312.06285

171.6

[M]-

312.06395

171.6

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

Aflatoxin b1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe