CID 502614

2-hydroxy-3-(8-hydroxyhexadecyl)naphthalene-1,4-dione

Structural Information

Molecular Formula
C26H38O4
SMILES
CCCCCCCCC(CCCCCCCC1=C(C2=CC=CC=C2C(=O)C1=O)O)O
InChI
InChI=1S/C26H38O4/c1-2-3-4-5-7-10-15-20(27)16-11-8-6-9-12-19-23-24(28)21-17-13-14-18-22(21)25(29)26(23)30/h13-14,17-18,20,27-28H,2-12,15-16,19H2,1H3
InChIKey
APMWAIBNNLQVSR-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(8-hydroxyhexadecyl)naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.277 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.284276 207.0
[M+Na]+ 437.266218 209.9
[M-H]- 413.269724 206.7
[M+NH4]+ 432.310823 217.3
[M+K]+ 453.240158 203.6
[M+H-H2O]+ 397.274260 198.9
[M+HCOO]- 459.275201 221.1
[M+CH3COO]- 473.290851 227.2
[M+Na-2H]- 435.251666 203.5
[M]+ 414.27645142 211.6
[M]- 414.27754858 211.6
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.