CID 470994

Wr-268499

Structural Information

Molecular Formula
C25H35N3O2S
SMILES
CC1=C2C(=C(C=C(C2=NC=C1)NC(C)CCCN)OC)OCCCCCC3=CC=CS3
InChI
InChI=1S/C25H35N3O2S/c1-18-12-14-27-24-21(28-19(2)9-7-13-26)17-22(29-3)25(23(18)24)30-15-6-4-5-10-20-11-8-16-31-20/h8,11-12,14,16-17,19,28H,4-7,9-10,13,15,26H2,1-3H3
InChIKey
GTTMJDJRDBOFLX-UHFFFAOYSA-N
Compound name
4-N-[6-methoxy-4-methyl-5-(5-thiophen-2-ylpentoxy)quinolin-8-yl]pentane-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

441.245 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.25228 209.0
[M+Na]+ 464.23422 214.5
[M-H]- 440.23772 214.3
[M+NH4]+ 459.27882 220.0
[M+K]+ 480.20816 208.0
[M+H-H2O]+ 424.24226 199.6
[M+HCOO]- 486.24320 226.0
[M+CH3COO]- 500.25885 236.7
[M+Na-2H]- 462.21967 207.1
[M]+ 441.24445 217.1
[M]- 441.24555 217.1
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