CID 470991

Wr-255740

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

literature stripe

Patent stripe

patents stripe