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]+ 361.164576 184.0
[M+Na]+ 383.146518 190.6
[M-H]- 359.150024 187.6
[M+NH4]+ 378.191123 195.9
[M+K]+ 399.120458 189.2
[M+H-H2O]+ 343.154560 177.0
[M+HCOO]- 405.155501 200.4
[M+CH3COO]- 419.171151 214.1
[M+Na-2H]- 381.131966 186.9
[M]+ 360.15675142 191.2
[M]- 360.15784858 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.