CID 76000134

Afb1 dialdehyde

Structural Information

Molecular Formula
C17H14O8
SMILES
COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C(C(=C1)O)C(C=O)C(C=O)O
InChI
InChI=1S/C17H14O8/c1-24-12-4-10(21)13(8(5-18)11(22)6-19)16-15(12)7-2-3-9(20)14(7)17(23)25-16/h4-6,8,11,21-22H,2-3H2,1H3
InChIKey
NEKLVYMOASMWTN-UHFFFAOYSA-N
Compound name
2-hydroxy-3-(7-hydroxy-9-methoxy-3,4-dioxo-1,2-dihydrocyclopenta[c]chromen-6-yl)butanedial
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

346.06888 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.076156 170.8
[M+Na]+ 369.058098 180.0
[M-H]- 345.061604 175.2
[M+NH4]+ 364.102703 185.3
[M+K]+ 385.032038 178.6
[M+H-H2O]+ 329.066140 165.6
[M+HCOO]- 391.067081 187.5
[M+CH3COO]- 405.082731 210.2
[M+Na-2H]- 367.043546 172.2
[M]+ 346.06833142 177.3
[M]- 346.06942858 177.3
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.