CID 4465807

Isomexoticin

Structural Information

Molecular Formula
C16H20O6
SMILES
CC(C)(C(CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O)O
InChI
InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-12(21-4)8-11(20-3)9-5-6-14(18)22-15(9)10/h5-6,8,13,17,19H,7H2,1-4H3
InChIKey
JVCJUTNJQMKKCK-UHFFFAOYSA-N
Compound name
8-(2,3-dihydroxy-3-methylbutyl)-5,7-dimethoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

308.12598 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.13326 168.2
[M+Na]+ 331.11520 176.5
[M-H]- 307.11870 171.4
[M+NH4]+ 326.15980 182.0
[M+K]+ 347.08914 175.9
[M+H-H2O]+ 291.12324 162.1
[M+HCOO]- 353.12418 185.0
[M+CH3COO]- 367.13983 203.1
[M+Na-2H]- 329.10065 173.2
[M]+ 308.12543 174.8
[M]- 308.12653 174.8
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.