CID 15956522

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

Structural Information

Molecular Formula
C25H29NO3
SMILES
CCCCCCCN(CC1=CC=CC=C1)CC2=C(C3=CC=CC=C3C(=O)C2=O)O
InChI
InChI=1S/C25H29NO3/c1-2-3-4-5-11-16-26(17-19-12-7-6-8-13-19)18-22-23(27)20-14-9-10-15-21(20)24(28)25(22)29/h6-10,12-15,27H,2-5,11,16-18H2,1H3
InChIKey
VEVAYKBTKKFMSF-UHFFFAOYSA-N
Compound name
3-[[benzyl(heptyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.21475 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.22203 197.6
[M+Na]+ 414.20397 202.3
[M-H]- 390.20747 204.0
[M+NH4]+ 409.24857 209.4
[M+K]+ 430.17791 196.8
[M+H-H2O]+ 374.21201 187.8
[M+HCOO]- 436.21295 217.3
[M+CH3COO]- 450.22860 227.9
[M+Na-2H]- 412.18942 198.3
[M]+ 391.21420 200.6
[M]- 391.21530 200.6
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.