CID 462018

Wr266848

Structural Information

Molecular Formula
C28H39N3O2
SMILES
CC1=CC=C(C=C1)CCCCCOC2=C(C=C(C3=NC=CC(=C23)C)NC(C)CCCN)OC
InChI
InChI=1S/C28H39N3O2/c1-20-11-13-23(14-12-20)10-6-5-7-18-33-28-25(32-4)19-24(31-22(3)9-8-16-29)27-26(28)21(2)15-17-30-27/h11-15,17,19,22,31H,5-10,16,18,29H2,1-4H3
InChIKey
LZTMBMSBYVGETQ-UHFFFAOYSA-N
Compound name
4-N-[6-methoxy-4-methyl-5-[5-(4-methylphenyl)pentoxy]quinolin-8-yl]pentane-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

449.30423 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.31151 218.3
[M+Na]+ 472.29345 222.0
[M-H]- 448.29695 222.7
[M+NH4]+ 467.33805 226.2
[M+K]+ 488.26739 215.9
[M+H-H2O]+ 432.30149 206.9
[M+HCOO]- 494.30243 236.7
[M+CH3COO]- 508.31808 244.1
[M+Na-2H]- 470.27890 217.1
[M]+ 449.30368 222.9
[M]- 449.30478 222.9
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.