PubChemLite - 2,3-epoxyaflatoxin b1 (C17H12O7)

Structural Information

Molecular Formula

SMILES

COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5[C@@H]6[C@@H](O6)O[C@@H]5OC4=C1

InChI

InChI=1S/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3/t12-,14-,16+,17+/m1/s1

InChIKey

KHBXRZGALJGBPA-IRWJRLHMSA-N

Compound name

(3R,4R,6S,8S)-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]+	329.06558	163.0
[M+Na]+	351.04752	177.5
[M-H]-	327.05102	175.3
[M+NH4]+	346.09212	177.7
[M+K]+	367.02146	176.3
[M+H-H2O]+	311.05556	162.6
[M+HCOO]-	373.05650	176.9
[M+CH3COO]-	387.07215	176.9
[M+Na-2H]-	349.03297	166.8
[M]+	328.05775	176.0
[M]-	328.05885	176.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.06558

163.0

[M+Na]+

351.04752

177.5

[M-H]-

327.05102

175.3

[M+NH4]+

346.09212

177.7

[M+K]+

367.02146

176.3

[M+H-H2O]+

311.05556

162.6

[M+HCOO]-

373.05650

176.9

[M+CH3COO]-

387.07215

176.9

[M+Na-2H]-

349.03297

166.8

[M]+

328.05775

176.0

[M]-

328.05885

176.0

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

2,3-epoxyaflatoxin b1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe