PubChemLite - Aflatoxin g2 (C17H14O7)

Structural Information

Molecular Formula

SMILES

COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4[C@@H]5CCO[C@@H]5OC4=C1

InChI

InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1

InChIKey

WPCVRWVBBXIRMA-WNWIJWBNSA-N

Compound name

(3S,7R)-11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,9,11,13(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]+	331.08122	165.9
[M+Na]+	353.06316	176.4
[M-H]-	329.06666	176.3
[M+NH4]+	348.10776	182.2
[M+K]+	369.03710	177.5
[M+H-H2O]+	313.07120	162.7
[M+HCOO]-	375.07214	180.0
[M+CH3COO]-	389.08779	179.0
[M+Na-2H]-	351.04861	170.7
[M]+	330.07339	172.9
[M]-	330.07449	172.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.08122

165.9

[M+Na]+

353.06316

176.4

[M-H]-

329.06666

176.3

[M+NH4]+

348.10776

182.2

[M+K]+

369.03710

177.5

[M+H-H2O]+

313.07120

162.7

[M+HCOO]-

375.07214

180.0

[M+CH3COO]-

389.08779

179.0

[M+Na-2H]-

351.04861

170.7

[M]+

330.07339

172.9

[M]-

330.07449

172.9

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

Aflatoxin g2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe