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]+ 427.28428 209.8
[M+Na]+ 449.26622 213.0
[M-H]- 425.26972 210.7
[M+NH4]+ 444.31082 220.2
[M+K]+ 465.24016 206.6
[M+H-H2O]+ 409.27426 201.2
[M+HCOO]- 471.27520 225.2
[M+CH3COO]- 485.29085 231.7
[M+Na-2H]- 447.25167 206.3
[M]+ 426.27645 215.9
[M]- 426.27755 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.