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]+	331.081216	166.6
[M+Na]+	353.063158	177.8
[M-H]-	329.066664	176.1
[M+NH4]+	348.107763	185.8
[M+K]+	369.037098	177.4
[M+H-H2O]+	313.071200	165.8
[M+HCOO]-	375.072141	182.3
[M+CH3COO]-	389.087791	180.0
[M+Na-2H]-	351.048606	168.6
[M]+	330.07339142	174.1
[M]-	330.07448858	174.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.081216

166.6

[M+Na]+

353.063158

177.8

[M-H]-

329.066664

176.1

[M+NH4]+

348.107763

185.8

[M+K]+

369.037098

177.4

[M+H-H2O]+

313.071200

165.8

[M+HCOO]-

375.072141

182.3

[M+CH3COO]-

389.087791

180.0

[M+Na-2H]-

351.048606

168.6

[M]+

330.07339142

174.1

[M]-

330.07448858

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