CID 14429495

Casegravol isovalerate

Structural Information

Molecular Formula
C20H24O6
SMILES
CC(C)CC(=O)OCC(C)(/C=C/C1=C(C=CC2=C1OC(=O)C=C2)OC)O
InChI
InChI=1S/C20H24O6/c1-13(2)11-18(22)25-12-20(3,23)10-9-15-16(24-4)7-5-14-6-8-17(21)26-19(14)15/h5-10,13,23H,11-12H2,1-4H3/b10-9+
InChIKey
FPSUCNLAFSYJJZ-MDZDMXLPSA-N
Compound name
[(E)-2-hydroxy-4-(7-methoxy-2-oxochromen-8-yl)-2-methylbut-3-enyl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.1573 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.16458 183.1
[M+Na]+ 383.14652 193.9
[M+NH4]+ 378.19112 187.5
[M+K]+ 399.12046 189.8
[M-H]- 359.15002 183.4
[M+Na-2H]- 381.13197 185.1
[M]+ 360.15675 184.5
[M]- 360.15785 184.5
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.