PubChemLite - Aflatoxin b2a (C17H14O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H14O7/c1-21-9-5-10-14(7-4-11(19)23-17(7)22-10)15-13(9)6-2-3-8(18)12(6)16(20)24-15/h5,7,11,17,19H,2-4H2,1H3/t7-,11+,17-/m0/s1

InChIKey

PFQSKXVNBUHPIW-AUWAXLAASA-N

Compound name

(3S,5R,7S)-5-hydroxy-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]+	331.08122	166.6
[M+Na]+	353.06316	177.8
[M-H]-	329.06666	176.1
[M+NH4]+	348.10776	185.8
[M+K]+	369.03710	177.4
[M+H-H2O]+	313.07120	165.8
[M+HCOO]-	375.07214	182.3
[M+CH3COO]-	389.08779	180.0
[M+Na-2H]-	351.04861	168.6
[M]+	330.07339	174.1
[M]-	330.07449	174.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.08122

166.6

[M+Na]+

353.06316

177.8

[M-H]-

329.06666

176.1

[M+NH4]+

348.10776

185.8

[M+K]+

369.03710

177.4

[M+H-H2O]+

313.07120

165.8

[M+HCOO]-

375.07214

182.3

[M+CH3COO]-

389.08779

180.0

[M+Na-2H]-

351.04861

168.6

[M]+

330.07339

174.1

[M]-

330.07449

174.1

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

Aflatoxin b2a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe