PubChemLite - N-isopentyl-4-[4-[4-(n-isopentylcarbamimidoyl)phenyl]piperazin-1-yl]benzamidine (C28H42N6)

Structural Information

Molecular Formula

SMILES

CC(C)CCN=C(C1=CC=C(C=C1)N2CCN(CC2)C3=CC=C(C=C3)C(=NCCC(C)C)N)N

InChI

InChI=1S/C28H42N6/c1-21(2)13-15-31-27(29)23-5-9-25(10-6-23)33-17-19-34(20-18-33)26-11-7-24(8-12-26)28(30)32-16-14-22(3)4/h5-12,21-22H,13-20H2,1-4H3,(H2,29,31)(H2,30,32)

InChIKey

LBRCPNARBWYZKO-UHFFFAOYSA-N

Compound name

N'-(3-methylbutyl)-4-[4-[4-[N'-(3-methylbutyl)carbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide

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]+	463.35438	220.4
[M+Na]+	485.33632	218.8
[M-H]-	461.33982	226.7
[M+NH4]+	480.38092	224.8
[M+K]+	501.31026	213.8
[M+H-H2O]+	445.34436	207.5
[M+HCOO]-	507.34530	236.6
[M+CH3COO]-	521.36095	253.8
[M+Na-2H]-	483.32177	215.5
[M]+	462.34655	214.8
[M]-	462.34765	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.35438

220.4

[M+Na]+

485.33632

218.8

[M-H]-

461.33982

226.7

[M+NH4]+

480.38092

224.8

[M+K]+

501.31026

213.8

[M+H-H2O]+

445.34436

207.5

[M+HCOO]-

507.34530

236.6

[M+CH3COO]-

521.36095

253.8

[M+Na-2H]-

483.32177

215.5

[M]+

462.34655

214.8

[M]-

462.34765

214.8

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

N-isopentyl-4-[4-[4-(n-isopentylcarbamimidoyl)phenyl]piperazin-1-yl]benzamidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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