CID 131752877

Pratenol b

Structural Information

Molecular Formula
C15H12O7
SMILES
C1C(=CC2=C(O1)C=C(C=C2)O)/C(=C\C(=O)O)/C(=O)CC(=O)O
InChI
InChI=1S/C15H12O7/c16-10-2-1-8-3-9(7-22-13(8)4-10)11(5-14(18)19)12(17)6-15(20)21/h1-5,16H,6-7H2,(H,18,19)(H,20,21)/b11-5+
InChIKey
WKBLWDNPQQYILN-VZUCSPMQSA-N
Compound name
(E)-3-(7-hydroxy-2H-chromen-3-yl)-4-oxohex-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

304.0583 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.065576 163.5
[M+Na]+ 327.047518 168.6
[M-H]- 303.051024 164.3
[M+NH4]+ 322.092123 175.3
[M+K]+ 343.021458 167.3
[M+H-H2O]+ 287.055560 157.3
[M+HCOO]- 349.056501 177.1
[M+CH3COO]- 363.072151 197.6
[M+Na-2H]- 325.032966 164.7
[M]+ 304.05775142 163.6
[M]- 304.05884858 163.6
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

No patent data available for this compound.