CID 15379534

(e,e)-boviquinone 3

Structural Information

Molecular Formula
C21H28O4
SMILES
CC(=CCC/C(=C/CC/C(=C/CC1=C(C(=O)C=C(C1=O)O)O)/C)/C)C
InChI
InChI=1S/C21H28O4/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-17-20(24)18(22)13-19(23)21(17)25/h7,9,11,13,22,25H,5-6,8,10,12H2,1-4H3/b15-9+,16-11+
InChIKey
ADRVEZVEKSCRHP-XGGJEREUSA-N
Compound name
2,5-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4
Patents

344.19876 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.20604 186.4
[M+Na]+ 367.18798 194.7
[M+NH4]+ 362.23258 189.8
[M+K]+ 383.16192 189.6
[M-H]- 343.19148 184.4
[M+Na-2H]- 365.17343 185.7
[M]+ 344.19821 186.5
[M]- 344.19931 186.5
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