CID 3686

Idebenone

Structural Information

Molecular Formula
C19H30O5
SMILES
CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCO
InChI
InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3
InChIKey
JGPMMRGNQUBGND-UHFFFAOYSA-N
Compound name
2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

495
References

14989
Patents

338.20932 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.21660 180.8
[M+Na]+ 361.19854 187.2
[M-H]- 337.20204 182.5
[M+NH4]+ 356.24314 194.6
[M+K]+ 377.17248 184.0
[M+H-H2O]+ 321.20658 173.9
[M+HCOO]- 383.20752 200.4
[M+CH3COO]- 397.22317 213.8
[M+Na-2H]- 359.18399 179.2
[M]+ 338.20877 188.9
[M]- 338.20987 188.9
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.