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 184.0
[M+Na]+ 383.14652 190.6
[M-H]- 359.15002 187.6
[M+NH4]+ 378.19112 195.9
[M+K]+ 399.12046 189.2
[M+H-H2O]+ 343.15456 177.0
[M+HCOO]- 405.15550 200.4
[M+CH3COO]- 419.17115 214.1
[M+Na-2H]- 381.13197 186.9
[M]+ 360.15675 191.2
[M]- 360.15785 191.2
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.