CID 10780542

Mumefural

Structural Information

Molecular Formula
C12H12O9
SMILES
C1=C(OC(=C1)C=O)COC(=O)CC(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C12H12O9/c13-5-7-1-2-8(21-7)6-20-10(16)4-12(19,11(17)18)3-9(14)15/h1-2,5,19H,3-4,6H2,(H,14,15)(H,17,18)
InChIKey
FYDIRKLRXHXXHY-UHFFFAOYSA-N
Compound name
2-[2-[(5-formylfuran-2-yl)methoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

100
Patents

300.04813 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.05541 159.8
[M+Na]+ 323.03735 164.9
[M-H]- 299.04085 159.9
[M+NH4]+ 318.08195 172.4
[M+K]+ 339.01129 165.7
[M+H-H2O]+ 283.04539 154.6
[M+HCOO]- 345.04633 176.6
[M+CH3COO]- 359.06198 192.6
[M+Na-2H]- 321.02280 161.6
[M]+ 300.04758 164.5
[M]- 300.04868 164.5
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