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]+ 351.252976 188.4
[M+Na]+ 373.234918 192.7
[M-H]- 349.238424 187.9
[M+NH4]+ 368.279523 200.8
[M+K]+ 389.208858 187.5
[M+H-H2O]+ 333.242960 181.3
[M+HCOO]- 395.243901 205.6
[M+CH3COO]- 409.259551 213.9
[M+Na-2H]- 371.220366 185.7
[M]+ 350.24515142 193.4
[M]- 350.24624858 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.