PubChemLite - Chembl535664 (C28H38N6)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)N=C(C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)C(=NC5CCCC5)N)N

InChI

InChI=1S/C28H38N6/c29-27(31-23-5-1-2-6-23)21-9-13-25(14-10-21)33-17-19-34(20-18-33)26-15-11-22(12-16-26)28(30)32-24-7-3-4-8-24/h9-16,23-24H,1-8,17-20H2,(H2,29,31)(H2,30,32)

InChIKey

UWWFIDBTLSCVNB-UHFFFAOYSA-N

Compound name

N'-cyclopentyl-4-[4-[4-(N'-cyclopentylcarbamimidoyl)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]+	459.32308	206.7
[M+Na]+	481.30502	203.5
[M-H]-	457.30852	218.9
[M+NH4]+	476.34962	213.7
[M+K]+	497.27896	197.8
[M+H-H2O]+	441.31306	193.6
[M+HCOO]-	503.31400	223.4
[M+CH3COO]-	517.32965	211.6
[M+Na-2H]-	479.29047	200.1
[M]+	458.31525	193.6
[M]-	458.31635	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.32308

206.7

[M+Na]+

481.30502

203.5

[M-H]-

457.30852

218.9

[M+NH4]+

476.34962

213.7

[M+K]+

497.27896

197.8

[M+H-H2O]+

441.31306

193.6

[M+HCOO]-

503.31400

223.4

[M+CH3COO]-

517.32965

211.6

[M+Na-2H]-

479.29047

200.1

[M]+

458.31525

193.6

[M]-

458.31635

193.6

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

Chembl535664

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe