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]+ 347.07616 170.8
[M+Na]+ 369.05810 180.0
[M-H]- 345.06160 175.2
[M+NH4]+ 364.10270 185.3
[M+K]+ 385.03204 178.6
[M+H-H2O]+ 329.06614 165.6
[M+HCOO]- 391.06708 187.5
[M+CH3COO]- 405.08273 210.2
[M+Na-2H]- 367.04355 172.2
[M]+ 346.06833 177.3
[M]- 346.06943 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.