PubChemLite - {3-[4''-(2-aminoethoxy)-2,3''-diisobutyl-3'-isopropyl-1,1':4',1''-terphenyl-4-yl]propyl}amine (C34H48N2O)

Structural Information

Molecular Formula

SMILES

CC(C)CC1=C(C=CC(=C1)CCCN)C2=CC(=C(C=C2)C3=CC(=C(C=C3)OCCN)CC(C)C)C(C)C

InChI

InChI=1S/C34H48N2O/c1-23(2)18-29-20-26(8-7-15-35)9-12-31(29)28-10-13-32(33(22-28)25(5)6)27-11-14-34(37-17-16-36)30(21-27)19-24(3)4/h9-14,20-25H,7-8,15-19,35-36H2,1-6H3

InChIKey

BCEKXMKREFQKPL-UHFFFAOYSA-N

Compound name

3-[4-[4-[4-(2-aminoethoxy)-3-(2-methylpropyl)phenyl]-3-propan-2-ylphenyl]-3-(2-methylpropyl)phenyl]propan-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]+	501.38396	236.9
[M+Na]+	523.36590	238.4
[M-H]-	499.36940	244.0
[M+NH4]+	518.41050	242.7
[M+K]+	539.33984	231.9
[M+H-H2O]+	483.37394	225.5
[M+HCOO]-	545.37488	253.2
[M+CH3COO]-	559.39053	257.5
[M+Na-2H]-	521.35135	227.5
[M]+	500.37613	238.6
[M]-	500.37723	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.38396

236.9

[M+Na]+

523.36590

238.4

[M-H]-

499.36940

244.0

[M+NH4]+

518.41050

242.7

[M+K]+

539.33984

231.9

[M+H-H2O]+

483.37394

225.5

[M+HCOO]-

545.37488

253.2

[M+CH3COO]-

559.39053

257.5

[M+Na-2H]-

521.35135

227.5

[M]+

500.37613

238.6

[M]-

500.37723

238.6

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

{3-[4''-(2-aminoethoxy)-2,3''-diisobutyl-3'-isopropyl-1,1':4',1''-terphenyl-4-yl]propyl}amine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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