CID 4187769

2,5-dihydroxy-3-pentadecyl-1,4-benzoquinone

Structural Information

Molecular Formula
C21H34O4
SMILES
CCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
InChI
InChI=1S/C21H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(24)18(22)16-19(23)21(17)25/h16,22,25H,2-15H2,1H3
InChIKey
GXDURRGUXLDZKN-UHFFFAOYSA-N
Compound name
2,5-dihydroxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

350.2457 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.25298 188.4
[M+Na]+ 373.23492 192.7
[M-H]- 349.23842 187.9
[M+NH4]+ 368.27952 200.8
[M+K]+ 389.20886 187.5
[M+H-H2O]+ 333.24296 181.3
[M+HCOO]- 395.24390 205.6
[M+CH3COO]- 409.25955 213.9
[M+Na-2H]- 371.22037 185.7
[M]+ 350.24515 193.4
[M]- 350.24625 193.4
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

No patent data available for this compound.