CID 15956521

2-[[benzyl(hexyl)amino]methyl]-3-hydroxy-naphthalene-1,4-dione

Structural Information

Molecular Formula
C24H27NO3
SMILES
CCCCCCN(CC1=CC=CC=C1)CC2=C(C3=CC=CC=C3C(=O)C2=O)O
InChI
InChI=1S/C24H27NO3/c1-2-3-4-10-15-25(16-18-11-6-5-7-12-18)17-21-22(26)19-13-8-9-14-20(19)23(27)24(21)28/h5-9,11-14,26H,2-4,10,15-17H2,1H3
InChIKey
AAZUVYAOWMJPLT-UHFFFAOYSA-N
Compound name
3-[[benzyl(hexyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

377.1991 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.20638 193.1
[M+Na]+ 400.18832 198.2
[M-H]- 376.19182 199.7
[M+NH4]+ 395.23292 205.5
[M+K]+ 416.16226 192.9
[M+H-H2O]+ 360.19636 183.5
[M+HCOO]- 422.19730 213.1
[M+CH3COO]- 436.21295 225.0
[M+Na-2H]- 398.17377 194.3
[M]+ 377.19855 195.8
[M]- 377.19965 195.8
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.