CID 470991

Wr255740

Structural Information

Molecular Formula
C26H35N3O2
SMILES
CC1=C2C(=C(C=C(C2=NC=C1)NC(C)CCCN)OC)OCCCCC3=CC=CC=C3
InChI
InChI=1S/C26H35N3O2/c1-19-14-16-28-25-22(29-20(2)10-9-15-27)18-23(30-3)26(24(19)25)31-17-8-7-13-21-11-5-4-6-12-21/h4-6,11-12,14,16,18,20,29H,7-10,13,15,17,27H2,1-3H3
InChIKey
LBHZSCXJLORTAR-UHFFFAOYSA-N
Compound name
4-N-[6-methoxy-4-methyl-5-(4-phenylbutoxy)quinolin-8-yl]pentane-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

421.27292 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.28020 208.5
[M+Na]+ 444.26214 212.3
[M-H]- 420.26564 213.0
[M+NH4]+ 439.30674 217.4
[M+K]+ 460.23608 206.5
[M+H-H2O]+ 404.27018 197.3
[M+HCOO]- 466.27112 227.7
[M+CH3COO]- 480.28677 237.0
[M+Na-2H]- 442.24759 209.3
[M]+ 421.27237 212.1
[M]- 421.27347 212.1
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.