CID 602534

Sim-6080

Structural Information

Molecular Formula
C29H36F2N2O3
SMILES
CN(CCC(C1=CC=C(C=C1)F)C2=CC=C(C=C2)F)CCN(C)CC3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C29H36F2N2O3/c1-32(16-17-33(2)20-21-18-27(34-3)29(36-5)28(19-21)35-4)15-14-26(22-6-10-24(30)11-7-22)23-8-12-25(31)13-9-23/h6-13,18-19,26H,14-17,20H2,1-5H3
InChIKey
NOMSFNRBXCWAIE-UHFFFAOYSA-N
Compound name
N-[3,3-bis(4-fluorophenyl)propyl]-N,N'-dimethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5
Patents

498.2694 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.27668 226.6
[M+Na]+ 521.25862 237.6
[M+NH4]+ 516.30322 231.4
[M+K]+ 537.23256 229.2
[M-H]- 497.26212 231.0
[M+Na-2H]- 519.24407 233.1
[M]+ 498.26885 229.3
[M]- 498.26995 229.3
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

patents stripe