PubChemLite - Imarikiren hydrochloride (C27H41N5O4)

Structural Information

Molecular Formula

SMILES

CC(C)CN([C@H]1C[C@H](CNC1)C(=O)N2CCOCC2)C(=O)C3=NC4=CC=CC=C4N3CCCCOC

InChI

InChI=1S/C27H41N5O4/c1-20(2)19-32(22-16-21(17-28-18-22)26(33)30-11-14-36-15-12-30)27(34)25-29-23-8-4-5-9-24(23)31(25)10-6-7-13-35-3/h4-5,8-9,20-22,28H,6-7,10-19H2,1-3H3/t21-,22+/m1/s1

InChIKey

RHIBAIKQWJNESW-YADHBBJMSA-N

Compound name

1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide

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]+	500.32314	223.3
[M+Na]+	522.30508	222.0
[M-H]-	498.30858	226.7
[M+NH4]+	517.34968	224.3
[M+K]+	538.27902	219.1
[M+H-H2O]+	482.31312	210.5
[M+HCOO]-	544.31406	229.5
[M+CH3COO]-	558.32971	244.3
[M+Na-2H]-	520.29053	217.3
[M]+	499.31531	221.2
[M]-	499.31641	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.32314

223.3

[M+Na]+

522.30508

222.0

[M-H]-

498.30858

226.7

[M+NH4]+

517.34968

224.3

[M+K]+

538.27902

219.1

[M+H-H2O]+

482.31312

210.5

[M+HCOO]-

544.31406

229.5

[M+CH3COO]-

558.32971

244.3

[M+Na-2H]-

520.29053

217.3

[M]+

499.31531

221.2

[M]-

499.31641

221.2

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

Imarikiren hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe