CID 21558

Pentaquine

Structural Information

Molecular Formula
C18H27N3O
SMILES
CC(C)NCCCCCNC1=C2C(=CC(=C1)OC)C=CC=N2
InChI
InChI=1S/C18H27N3O/c1-14(2)19-9-5-4-6-10-20-17-13-16(22-3)12-15-8-7-11-21-18(15)17/h7-8,11-14,19-20H,4-6,9-10H2,1-3H3
InChIKey
VKXQZROIIKPELG-UHFFFAOYSA-N
Compound name
N-(6-methoxyquinolin-8-yl)-N'-propan-2-ylpentane-1,5-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

40
References

272
Patents

301.21542 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.22270 174.5
[M+Na]+ 324.20464 179.1
[M-H]- 300.20814 176.7
[M+NH4]+ 319.24924 188.9
[M+K]+ 340.17858 175.1
[M+H-H2O]+ 284.21268 165.6
[M+HCOO]- 346.21362 195.8
[M+CH3COO]- 360.22927 213.5
[M+Na-2H]- 322.19009 179.4
[M]+ 301.21487 177.0
[M]- 301.21597 177.0
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.