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

4
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

literature stripe

Patent stripe

patents stripe