PubChemLite - N-(cyclopropylmethyl)-4-[4-[4-[n-(cyclopropylmethyl)carbamimidoyl]phenyl]-1,4-diazepan-1-yl]benzamidine (C27H36N6)

Structural Information

Molecular Formula

SMILES

C1CN(CCN(C1)C2=CC=C(C=C2)C(=NCC3CC3)N)C4=CC=C(C=C4)C(=NCC5CC5)N

InChI

InChI=1S/C27H36N6/c28-26(30-18-20-2-3-20)22-6-10-24(11-7-22)32-14-1-15-33(17-16-32)25-12-8-23(9-13-25)27(29)31-19-21-4-5-21/h6-13,20-21H,1-5,14-19H2,(H2,28,30)(H2,29,31)

InChIKey

OSNPLAILVOTFGI-UHFFFAOYSA-N

Compound name

N'-(cyclopropylmethyl)-4-[4-[4-[N'-(cyclopropylmethyl)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]+	445.30742	197.8
[M+Na]+	467.28936	197.9
[M-H]-	443.29286	209.1
[M+NH4]+	462.33396	194.3
[M+K]+	483.26330	197.9
[M+H-H2O]+	427.29740	188.7
[M+HCOO]-	489.29834	215.4
[M+CH3COO]-	503.31399	201.9
[M+Na-2H]-	465.27481	195.9
[M]+	444.29959	192.9
[M]-	444.30069	192.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.30742

197.8

[M+Na]+

467.28936

197.9

[M-H]-

443.29286

209.1

[M+NH4]+

462.33396

194.3

[M+K]+

483.26330

197.9

[M+H-H2O]+

427.29740

188.7

[M+HCOO]-

489.29834

215.4

[M+CH3COO]-

503.31399

201.9

[M+Na-2H]-

465.27481

195.9

[M]+

444.29959

192.9

[M]-

444.30069

192.9

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

N-(cyclopropylmethyl)-4-[4-[4-[n-(cyclopropylmethyl)carbamimidoyl]phenyl]-1,4-diazepan-1-yl]benzamidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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