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
8
Annotation Hits

495
References

15084
Patents

338.20932 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.216596 180.8
[M+Na]+ 361.198538 187.2
[M-H]- 337.202044 182.5
[M+NH4]+ 356.243143 194.6
[M+K]+ 377.172478 184.0
[M+H-H2O]+ 321.206580 173.9
[M+HCOO]- 383.207521 200.4
[M+CH3COO]- 397.223171 213.8
[M+Na-2H]- 359.183986 179.2
[M]+ 338.20877142 188.9
[M]- 338.20986858 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

literature stripe

Patent stripe

patents stripe