PubChemLite - Brn 3026565 (C48H71N3)

Structural Information

Molecular Formula

SMILES

CCC(C)C(CCN(C(C)C)C(C)C)(CN=CC(CCN(C(C)C)C(C)C)(C1=CC=CC2=CC=CC=C21)C(C)CC)C3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C48H71N3/c1-13-39(11)47(29-31-50(35(3)4)36(5)6,45-27-19-23-41-21-15-17-25-43(41)45)33-49-34-48(40(12)14-2,30-32-51(37(7)8)38(9)10)46-28-20-24-42-22-16-18-26-44(42)46/h15-28,33,35-40H,13-14,29-32,34H2,1-12H3

InChIKey

FVGHVLRBJOELIF-UHFFFAOYSA-N

Compound name

3-[[[2-[2-[di(propan-2-yl)amino]ethyl]-3-methyl-2-naphthalen-1-ylpentylidene]amino]methyl]-4-methyl-3-naphthalen-1-yl-N,N-di(propan-2-yl)hexan-1-amine

Related CIDs

2D Structure

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]+	690.57208	284.2
[M+Na]+	712.55402	277.5
[M-H]-	688.55752	290.7
[M+NH4]+	707.59862	284.5
[M+K]+	728.52796	274.1
[M+H-H2O]+	672.56206	271.2
[M+HCOO]-	734.56300	293.1
[M+CH3COO]-	748.57865	303.3
[M+Na-2H]-	710.53947	276.3
[M]+	689.56425	290.1
[M]-	689.56535	290.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

690.57208

284.2

[M+Na]+

712.55402

277.5

[M-H]-

688.55752

290.7

[M+NH4]+

707.59862

284.5

[M+K]+

728.52796

274.1

[M+H-H2O]+

672.56206

271.2

[M+HCOO]-

734.56300

293.1

[M+CH3COO]-

748.57865

303.3

[M+Na-2H]-

710.53947

276.3

[M]+

689.56425

290.1

[M]-

689.56535

290.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Brn 3026565

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe