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

20
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

literature stripe

Patent stripe

patents stripe