PubChemLite - 5,6-dichloro-2-cyclopentylamino-1-(2-deoxy-.beta.-l-ribofuranosyl)benzimidazole (C17H21Cl2N3O3)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)NC2=NC3=CC(=C(C=C3N2[C@@H]4C[C@H]([C@@H](O4)CO)O)Cl)Cl

InChI

InChI=1S/C17H21Cl2N3O3/c18-10-5-12-13(6-11(10)19)22(16-7-14(24)15(8-23)25-16)17(21-12)20-9-3-1-2-4-9/h5-6,9,14-16,23-24H,1-4,7-8H2,(H,20,21)/t14-,15+,16+/m1/s1

InChIKey

QGUMQDDEMZRRBQ-PMPSAXMXSA-N

Compound name

(2S,3R,5S)-5-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol

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]+	386.10328	190.4
[M+Na]+	408.08522	198.9
[M-H]-	384.08872	196.8
[M+NH4]+	403.12982	204.3
[M+K]+	424.05916	193.1
[M+H-H2O]+	368.09326	184.0
[M+HCOO]-	430.09420	198.0
[M+CH3COO]-	444.10985	199.6
[M+Na-2H]-	406.07067	185.5
[M]+	385.09545	192.3
[M]-	385.09655	192.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.10328

190.4

[M+Na]+

408.08522

198.9

[M-H]-

384.08872

196.8

[M+NH4]+

403.12982

204.3

[M+K]+

424.05916

193.1

[M+H-H2O]+

368.09326

184.0

[M+HCOO]-

430.09420

198.0

[M+CH3COO]-

444.10985

199.6

[M+Na-2H]-

406.07067

185.5

[M]+

385.09545

192.3

[M]-

385.09655

192.3

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

5,6-dichloro-2-cyclopentylamino-1-(2-deoxy-.beta.-l-ribofuranosyl)benzimidazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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