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
1
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 169.4
[M+Na]+ 371.03735 179.0
[M-H]- 347.04085 174.7
[M+NH4]+ 366.08195 182.5
[M+K]+ 387.01129 179.4
[M+H-H2O]+ 331.04539 164.3
[M+HCOO]- 393.04633 185.7
[M+CH3COO]- 407.06198 210.2
[M+Na-2H]- 369.02280 172.2
[M]+ 348.04758 177.8
[M]- 348.04868 177.8
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