Aflatoxin b1 8,9-dihydrodiol (C17H14O8)

Structural Information

Molecular Formula

SMILES

COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@H]5[C@H](OC(C5O)O)OC4=C1

InChI

InChI=1S/C17H14O8/c1-22-7-4-8-11(12-13(19)16(21)25-17(12)23-8)14-10(7)5-2-3-6(18)9(5)15(20)24-14/h4,12-13,16-17,19,21H,2-3H2,1H3/t12-,13?,16?,17+/m1/s1

InChIKey

JRZBEIPOZPNWID-MIOCFURKSA-N

Compound name

(3R,7S)-4,5-dihydroxy-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]+	347.07616	169.3
[M+Na]+	369.05810	180.5
[M-H]-	345.06160	177.8
[M+NH4]+	364.10270	187.3
[M+K]+	385.03204	180.2
[M+H-H2O]+	329.06614	169.0
[M+HCOO]-	391.06708	183.6
[M+CH3COO]-	405.08273	182.2
[M+Na-2H]-	367.04355	171.0
[M]+	346.06833	177.1
[M]-	346.06943	177.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.07616

169.3

[M+Na]+

369.05810

180.5

[M-H]-

345.06160

177.8

[M+NH4]+

364.10270

187.3

[M+K]+

385.03204

180.2

[M+H-H2O]+

329.06614

169.0

[M+HCOO]-

391.06708

183.6

[M+CH3COO]-

405.08273

182.2

[M+Na-2H]-

367.04355

171.0

[M]+

346.06833

177.1

[M]-

346.06943

177.1

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

Aflatoxin b1 8,9-dihydrodiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe