CID 3049023

Brn 0462281

Structural Information

Molecular Formula
C28H39N3O2S
SMILES
CCN(CC)CCCC(C)NC1=CC(=C2C(=C1OC)C=CC(=N2)CSCC3=CC=CC=C3)OC
InChI
InChI=1S/C28H39N3O2S/c1-6-31(7-2)17-11-12-21(3)29-25-18-26(32-4)27-24(28(25)33-5)16-15-23(30-27)20-34-19-22-13-9-8-10-14-22/h8-10,13-16,18,21,29H,6-7,11-12,17,19-20H2,1-5H3
InChIKey
PUECULBPRASWBG-UHFFFAOYSA-N
Compound name
4-N-[2-(benzylsulfanylmethyl)-5,8-dimethoxyquinolin-6-yl]-1-N,1-N-diethylpentane-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.2763 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.28358 221.1
[M+Na]+ 504.26552 233.0
[M+NH4]+ 499.31012 228.0
[M+K]+ 520.23946 221.7
[M-H]- 480.26902 226.9
[M+Na-2H]- 502.25097 227.4
[M]+ 481.27575 225.0
[M]- 481.27685 225.0
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.