Aflatoxin q1 (C17H12O7)

Structural Information

Molecular Formula

SMILES

COC1=C2C3=C(C(=O)C[C@@H]3O)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1

InChI

InChI=1S/C17H12O7/c1-21-9-5-10-11(6-2-3-22-17(6)23-10)15-14(9)12-7(18)4-8(19)13(12)16(20)24-15/h2-3,5-7,17-18H,4H2,1H3/t6-,7-,17+/m0/s1

InChIKey

GYNOTJLCULOEIM-XKRJZGAWSA-N

Compound name

(3S,7R,14S)-14-hydroxy-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]+	329.06558	165.6
[M+Na]+	351.04752	177.9
[M-H]-	327.05102	175.6
[M+NH4]+	346.09212	185.0
[M+K]+	367.02146	177.4
[M+H-H2O]+	311.05556	164.8
[M+HCOO]-	373.05650	182.9
[M+CH3COO]-	387.07215	179.6
[M+Na-2H]-	349.03297	168.5
[M]+	328.05775	174.6
[M]-	328.05885	174.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.06558

165.6

[M+Na]+

351.04752

177.9

[M-H]-

327.05102

175.6

[M+NH4]+

346.09212

185.0

[M+K]+

367.02146

177.4

[M+H-H2O]+

311.05556

164.8

[M+HCOO]-

373.05650

182.9

[M+CH3COO]-

387.07215

179.6

[M+Na-2H]-

349.03297

168.5

[M]+

328.05775

174.6

[M]-

328.05885

174.6

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

Aflatoxin q1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe