Aflatoxin-m1-8,9-epoxide (C17H12O8)

Structural Information

Molecular Formula

SMILES

COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)O[C@@H]5[C@]4([C@@H]6[C@@H](O6)O5)O

InChI

InChI=1S/C17H12O8/c1-21-7-4-8-11(17(20)13-15(24-13)25-16(17)22-8)12-10(7)5-2-3-6(18)9(5)14(19)23-12/h4,13,15-16,20H,2-3H2,1H3/t13-,15-,16-,17-/m0/s1

InChIKey

XRWIIRKFSUFIPZ-HJWJTTGWSA-N

Compound name

(3S,4R,6S,8S)-3-hydroxy-12-methoxy-5,7,9,20-tetraoxahexacyclo[11.7.0.02,10.03,8.04,6.014,18]icosa-1,10,12,14(18)-tetraene-17,19-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]+	345.060496	164.2
[M+Na]+	367.042438	178.8
[M-H]-	343.045944	175.4
[M+NH4]+	362.087043	179.3
[M+K]+	383.016378	178.0
[M+H-H2O]+	327.050480	164.4
[M+HCOO]-	389.051421	176.2
[M+CH3COO]-	403.067071	177.7
[M+Na-2H]-	365.027886	169.5
[M]+	344.05267142	177.7
[M]-	344.05376858	177.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.060496

164.2

[M+Na]+

367.042438

178.8

[M-H]-

343.045944

175.4

[M+NH4]+

362.087043

179.3

[M+K]+

383.016378

178.0

[M+H-H2O]+

327.050480

164.4

[M+HCOO]-

389.051421

176.2

[M+CH3COO]-

403.067071

177.7

[M+Na-2H]-

365.027886

169.5

[M]+

344.05267142

177.7

[M]-

344.05376858

177.7

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

Aflatoxin-m1-8,9-epoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe