CID 462016

Wr254715

Structural Information

Molecular Formula
C27H37N3O2
SMILES
CC1=C2C(=C(C=C(C2=NC=C1)NC(C)CCCN)OC)OCCCCCC3=CC=CC=C3
InChI
InChI=1S/C27H37N3O2/c1-20-15-17-29-26-23(30-21(2)11-10-16-28)19-24(31-3)27(25(20)26)32-18-9-5-8-14-22-12-6-4-7-13-22/h4,6-7,12-13,15,17,19,21,30H,5,8-11,14,16,18,28H2,1-3H3
InChIKey
FQMWIYZZDKICOP-UHFFFAOYSA-N
Compound name
4-N-[6-methoxy-4-methyl-5-(5-phenylpentoxy)quinolin-8-yl]pentane-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

435.28857 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.29585 212.9
[M+Na]+ 458.27779 216.2
[M-H]- 434.28129 217.1
[M+NH4]+ 453.32239 221.1
[M+K]+ 474.25173 210.2
[M+H-H2O]+ 418.28583 201.5
[M+HCOO]- 480.28677 231.7
[M+CH3COO]- 494.30242 239.9
[M+Na-2H]- 456.26324 213.1
[M]+ 435.28802 216.8
[M]- 435.28912 216.8
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