CID 3086649

1h-benz(de)isoquinoline-1,3(2h)-dione, 2-isononyl-6-(isononylamino)-

Structural Information

Molecular Formula
C30H46N2O2
SMILES
CC(C)CCCCCCNC1=CCC2=C3C1=CC=C[C@@H]3C(=O)N(C2=O)CCCCCCC(C)C
InChI
InChI=1S/C30H46N2O2/c1-22(2)14-9-5-7-11-20-31-27-19-18-26-28-24(27)16-13-17-25(28)29(33)32(30(26)34)21-12-8-6-10-15-23(3)4/h13,16-17,19,22-23,25,31H,5-12,14-15,18,20-21H2,1-4H3/t25-/m0/s1
InChIKey
DVNOWMYTQHEICD-VWLOTQADSA-N
Compound name
(3aS)-2-(7-methyloctyl)-7-(7-methyloctylamino)-3a,9-dihydrobenzo[de]isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

466.35593 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.36321 226.0
[M+Na]+ 489.34515 226.8
[M-H]- 465.34865 226.0
[M+NH4]+ 484.38975 234.9
[M+K]+ 505.31909 220.4
[M+H-H2O]+ 449.35319 215.8
[M+HCOO]- 511.35413 236.5
[M+CH3COO]- 525.36978 248.8
[M+Na-2H]- 487.33060 221.2
[M]+ 466.35538 229.7
[M]- 466.35648 229.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.