CID 502608

2-hydroxy-3-(7-hydroxy-7-pentyl-dodecyl)naphthalene-1,4-dione

Structural Information

Molecular Formula
C27H40O4
SMILES
CCCCCC(CCCCC)(CCCCCCC1=C(C2=CC=CC=C2C(=O)C1=O)O)O
InChI
InChI=1S/C27H40O4/c1-3-5-12-18-27(31,19-13-6-4-2)20-14-8-7-9-17-23-24(28)21-15-10-11-16-22(21)25(29)26(23)30/h10-11,15-16,28,31H,3-9,12-14,17-20H2,1-2H3
InChIKey
LTWIUXUJXUTONW-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(7-hydroxy-7-pentyldodecyl)naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.29266 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.29994 211.8
[M+Na]+ 451.28188 214.9
[M-H]- 427.28538 211.5
[M+NH4]+ 446.32648 221.7
[M+K]+ 467.25582 208.5
[M+H-H2O]+ 411.28992 204.0
[M+HCOO]- 473.29086 224.9
[M+CH3COO]- 487.30651 229.8
[M+Na-2H]- 449.26733 210.1
[M]+ 428.29211 217.0
[M]- 428.29321 217.0
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.