CID 3041547

54298-42-9

Structural Information

Molecular Formula

C₂₅H₂₈N₃

SMILES

CCCCCC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N

InChI

InChI=1S/C25H27N3/c1-2-3-4-8-15-28-24-17-20(27)12-14-22(24)21-13-11-19(26)16-23(21)25(28)18-9-6-5-7-10-18/h5-7,9-14,16-17,27H,2-4,8,15,26H2,1H3/p+1

InChIKey

JGEYOPWZJSMYMG-UHFFFAOYSA-O

Compound name

5-hexyl-6-phenylphenanthridin-5-ium-3,8-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 370.22833 Da
Monoisotopic Mass: 6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	371.235606	196.4
[M+Na]+	393.217548	204.2
[M-H]-	369.221054	202.7
[M+NH4]+	388.262153	208.2
[M+K]+	409.191488	190.1
[M+H-H2O]+	353.225590	188.4
[M+HCOO]-	415.226531	216.5
[M+CH3COO]-	429.242181	220.4
[M+Na-2H]-	391.202996	203.1
[M]+	370.22778142	196.0
[M]-	370.22887858	196.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe