CID 3218

Embelin

Structural Information

Molecular Formula
C17H26O4
SMILES
CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
InChI
InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3
InChIKey
IRSFLDGTOHBADP-UHFFFAOYSA-N
Compound name
2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

277
References

2083
Patents

294.1831 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.19038 170.5
[M+Na]+ 317.17232 176.6
[M-H]- 293.17582 170.9
[M+NH4]+ 312.21692 185.3
[M+K]+ 333.14626 172.3
[M+H-H2O]+ 277.18036 164.3
[M+HCOO]- 339.18130 189.1
[M+CH3COO]- 353.19695 202.0
[M+Na-2H]- 315.15777 169.9
[M]+ 294.18255 174.1
[M]- 294.18365 174.1
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