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]+ 415.28428 207.0
[M+Na]+ 437.26622 209.9
[M-H]- 413.26972 206.7
[M+NH4]+ 432.31082 217.3
[M+K]+ 453.24016 203.6
[M+H-H2O]+ 397.27426 198.9
[M+HCOO]- 459.27520 221.1
[M+CH3COO]- 473.29085 227.2
[M+Na-2H]- 435.25167 203.5
[M]+ 414.27645 211.6
[M]- 414.27755 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.