PubChemLite - (cyclopentylmethyl)({4-[4-(4-{[(cyclopentylmethyl)amino]iminomethyl}phenyl)(1,4-diazaperhydroepinyl)]phenyl}iminomethyl)amine (C31H44N6)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)CN=C(C2=CC=C(C=C2)N3CCCN(CC3)C4=CC=C(C=C4)C(=NCC5CCCC5)N)N

InChI

InChI=1S/C31H44N6/c32-30(34-22-24-6-1-2-7-24)26-10-14-28(15-11-26)36-18-5-19-37(21-20-36)29-16-12-27(13-17-29)31(33)35-23-25-8-3-4-9-25/h10-17,24-25H,1-9,18-23H2,(H2,32,34)(H2,33,35)

InChIKey

ZQPHKSJZQBCDIB-UHFFFAOYSA-N

Compound name

N'-(cyclopentylmethyl)-4-[4-[4-[N'-(cyclopentylmethyl)carbamimidoyl]phenyl]-1,4-diazepan-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]+	501.37001	224.9
[M+Na]+	523.35195	220.3
[M-H]-	499.35545	237.6
[M+NH4]+	518.39655	229.9
[M+K]+	539.32589	218.3
[M+H-H2O]+	483.35999	210.7
[M+HCOO]-	545.36093	240.1
[M+CH3COO]-	559.37658	228.2
[M+Na-2H]-	521.33740	216.2
[M]+	500.36218	210.5
[M]-	500.36328	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.37001

224.9

[M+Na]+

523.35195

220.3

[M-H]-

499.35545

237.6

[M+NH4]+

518.39655

229.9

[M+K]+

539.32589

218.3

[M+H-H2O]+

483.35999

210.7

[M+HCOO]-

545.36093

240.1

[M+CH3COO]-

559.37658

228.2

[M+Na-2H]-

521.33740

216.2

[M]+

500.36218

210.5

[M]-

500.36328

210.5

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

(cyclopentylmethyl)({4-[4-(4-{[(cyclopentylmethyl)amino]iminomethyl}phenyl)(1,4-diazaperhydroepinyl)]phenyl}iminomethyl)amine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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