CID 110530

1-docosanone, 1-[2,3,4(or 3,4,5)-trihydroxyphenyl]-

Structural Information

Molecular Formula
C28H48O4
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)C1=C(C(=C(C=C1)O)O)O
InChI
InChI=1S/C28H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(29)24-22-23-26(30)28(32)27(24)31/h22-23,30-32H,2-21H2,1H3
InChIKey
JTAVJLZEIMQXIL-UHFFFAOYSA-N
Compound name
1-(2,3,4-trihydroxyphenyl)docosan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

448.35526 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.36254 220.5
[M+Na]+ 471.34448 220.8
[M-H]- 447.34798 217.2
[M+NH4]+ 466.38908 227.8
[M+K]+ 487.31842 214.0
[M+H-H2O]+ 431.35252 211.9
[M+HCOO]- 493.35346 234.0
[M+CH3COO]- 507.36911 232.0
[M+Na-2H]- 469.32993 214.0
[M]+ 448.35471 227.2
[M]- 448.35581 227.2
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