CID 1967

Docebenone

Structural Information

Molecular Formula
C21H26O3
SMILES
CC1=C(C(=O)C(=C(C1=O)C)CCCCC#CCCCC#CCO)C
InChI
InChI=1S/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,7-10,12,14-15H2,1-3H3
InChIKey
WDEABJKSGGRCQA-UHFFFAOYSA-N
Compound name
2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

298
References

1062
Patents

326.1882 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.19548 176.6
[M+Na]+ 349.17742 186.6
[M-H]- 325.18092 178.2
[M+NH4]+ 344.22202 186.4
[M+K]+ 365.15136 180.2
[M+H-H2O]+ 309.18546 162.9
[M+HCOO]- 371.18640 183.8
[M+CH3COO]- 385.20205 226.4
[M+Na-2H]- 347.16287 173.4
[M]+ 326.18765 171.0
[M]- 326.18875 171.0
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