CID 502607

Chembl103610

Structural Information

Molecular Formula
C26H38O3
SMILES
CCCCCCCCCCCCCCCCC1=C(C2=CC=CC=C2C(=O)C1=O)O
InChI
InChI=1S/C26H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-23-24(27)21-18-16-17-19-22(21)25(28)26(23)29/h16-19,27H,2-15,20H2,1H3
InChIKey
VZQNAWFJEIPSRE-UHFFFAOYSA-N
Compound name
3-hexadecyl-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

398.2821 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.28938 203.6
[M+Na]+ 421.27132 207.5
[M-H]- 397.27482 204.7
[M+NH4]+ 416.31592 215.6
[M+K]+ 437.24526 200.7
[M+H-H2O]+ 381.27936 195.3
[M+HCOO]- 443.28030 220.1
[M+CH3COO]- 457.29595 226.6
[M+Na-2H]- 419.25677 201.7
[M]+ 398.28155 209.3
[M]- 398.28265 209.3
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.