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]+ 305.06558 163.5
[M+Na]+ 327.04752 168.6
[M-H]- 303.05102 164.3
[M+NH4]+ 322.09212 175.3
[M+K]+ 343.02146 167.3
[M+H-H2O]+ 287.05556 157.3
[M+HCOO]- 349.05650 177.1
[M+CH3COO]- 363.07215 197.6
[M+Na-2H]- 325.03297 164.7
[M]+ 304.05775 163.6
[M]- 304.05885 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.