CID 3064489

104802-61-1

Structural Information

Molecular Formula
C35H50N2O4
SMILES
CCCOC1=CC=C(C=C1)C(=O)C(CC(C(=O)C2=CC=C(C=C2)OCCC)N3CCCCCC3)N4CCCCCC4
InChI
InChI=1S/C35H50N2O4/c1-3-25-40-30-17-13-28(14-18-30)34(38)32(36-21-9-5-6-10-22-36)27-33(37-23-11-7-8-12-24-37)35(39)29-15-19-31(20-16-29)41-26-4-2/h13-20,32-33H,3-12,21-27H2,1-2H3
InChIKey
ULCNYVITHUPKSW-UHFFFAOYSA-N
Compound name
2,4-bis(azepan-1-yl)-1,5-bis(4-propoxyphenyl)pentane-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.3771 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.38438 235.2
[M+Na]+ 585.36632 232.4
[M-H]- 561.36982 242.7
[M+NH4]+ 580.41092 235.3
[M+K]+ 601.34026 233.8
[M+H-H2O]+ 545.37436 225.0
[M+HCOO]- 607.37530 241.0
[M+CH3COO]- 621.39095 250.5
[M+Na-2H]- 583.35177 226.8
[M]+ 562.37655 227.3
[M]- 562.37765 227.3
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.