CID 502612

2-hydroxy-3-(9-oxoheptadecyl)naphthalene-1,4-dione

Structural Information

Molecular Formula
C27H38O4
SMILES
CCCCCCCCC(=O)CCCCCCCCC1=C(C2=CC=CC=C2C(=O)C1=O)O
InChI
InChI=1S/C27H38O4/c1-2-3-4-5-8-11-16-21(28)17-12-9-6-7-10-13-20-24-25(29)22-18-14-15-19-23(22)26(30)27(24)31/h14-15,18-19,29H,2-13,16-17,20H2,1H3
InChIKey
WLCHQIJRWRRPGB-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(9-oxoheptadecyl)naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.277 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.284276 209.8
[M+Na]+ 449.266218 213.0
[M-H]- 425.269724 210.7
[M+NH4]+ 444.310823 220.2
[M+K]+ 465.240158 206.6
[M+H-H2O]+ 409.274260 201.2
[M+HCOO]- 471.275201 225.2
[M+CH3COO]- 485.290851 231.7
[M+Na-2H]- 447.251666 206.3
[M]+ 426.27645142 215.9
[M]- 426.27754858 215.9
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.