CID 502616

2,5-dihydroxy-3,6-di(undecyl)-1,4-benzoquinone

Structural Information

Molecular Formula
C28H48O4
SMILES
CCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)CCCCCCCCCCC)O
InChI
InChI=1S/C28H48O4/c1-3-5-7-9-11-13-15-17-19-21-23-25(29)27(31)24(28(32)26(23)30)22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-22H2,1-2H3
InChIKey
YOTYARBMHXQFBL-UHFFFAOYSA-N
Compound name
2,5-dihydroxy-3,6-di(undecyl)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

448.35526 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.36254 218.3
[M+Na]+ 471.34448 220.5
[M-H]- 447.34798 216.8
[M+NH4]+ 466.38908 227.0
[M+K]+ 487.31842 213.8
[M+H-H2O]+ 431.35252 210.2
[M+HCOO]- 493.35346 233.1
[M+CH3COO]- 507.36911 235.8
[M+Na-2H]- 469.32993 211.4
[M]+ 448.35471 226.3
[M]- 448.35581 226.3
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.