CID 105095

Aflatoxin g2a

Structural Information

Molecular Formula
C17H14O8
SMILES
COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5CC(OC5OC4=C1)O
InChI
InChI=1S/C17H14O8/c1-21-8-5-9-12(7-4-10(18)24-17(7)23-9)14-11(8)6-2-3-22-15(19)13(6)16(20)25-14/h5,7,10,17-18H,2-4H2,1H3
InChIKey
PHYKMMVEUJESOM-UHFFFAOYSA-N
Compound name
5-hydroxy-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

compound 2d structure
3
Annotation Hits

0
References

14
Patents

346.06888 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.07616 169.0
[M+Na]+ 369.05810 179.6
[M-H]- 345.06160 178.5
[M+NH4]+ 364.10270 184.2
[M+K]+ 385.03204 180.7
[M+H-H2O]+ 329.06614 166.2
[M+HCOO]- 391.06708 181.6
[M+CH3COO]- 405.08273 181.6
[M+Na-2H]- 367.04355 173.4
[M]+ 346.06833 176.4
[M]- 346.06943 176.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.