CID 15956523

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

Structural Information

Molecular Formula
C26H31NO3
SMILES
CCCCCCCCN(CC1=CC=CC=C1)CC2=C(C3=CC=CC=C3C(=O)C2=O)O
InChI
InChI=1S/C26H31NO3/c1-2-3-4-5-6-12-17-27(18-20-13-8-7-9-14-20)19-23-24(28)21-15-10-11-16-22(21)25(29)26(23)30/h7-11,13-16,28H,2-6,12,17-19H2,1H3
InChIKey
BZQAFVVWKALCQJ-UHFFFAOYSA-N
Compound name
3-[[benzyl(octyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

405.2304 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.23768 202.2
[M+Na]+ 428.21962 206.3
[M-H]- 404.22312 208.3
[M+NH4]+ 423.26422 213.3
[M+K]+ 444.19356 200.6
[M+H-H2O]+ 388.22766 192.1
[M+HCOO]- 450.22860 221.4
[M+CH3COO]- 464.24425 230.9
[M+Na-2H]- 426.20507 202.3
[M]+ 405.22985 205.5
[M]- 405.23095 205.5
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.