CID 44224030

Aflatoxin b1 dialdehyde

Structural Information

Molecular Formula
C16H12O9
SMILES
COC1=C2C3=C(C(=O)OC3)C(=O)OC2=C(C(=C1)O)C(C=O)C(C=O)O
InChI
InChI=1S/C16H12O9/c1-23-10-2-8(19)11(6(3-17)9(20)4-18)14-12(10)7-5-24-15(21)13(7)16(22)25-14/h2-4,6,9,19-20H,5H2,1H3
InChIKey
MTRNKJQPSSVUEH-UHFFFAOYSA-N
Compound name
2-hydroxy-3-(7-hydroxy-9-methoxy-3,4-dioxo-1H-furo[3,4-c]chromen-6-yl)butanedial
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

348.04813 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.05541 172.0
[M+Na]+ 371.03735 182.3
[M+NH4]+ 366.08195 175.7
[M+K]+ 387.01129 182.8
[M-H]- 347.04085 172.5
[M+Na-2H]- 369.02280 170.5
[M]+ 348.04758 173.1
[M]- 348.04868 173.1
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

patents stripe