PubChemLite - Schembl7633291 (C15H17Cl2N3O4)

Structural Information

Molecular Formula

SMILES

C1CC1NC2=NC3=CC(=C(C=C3N2[C@H]4[C@@H]([C@@H]([C@@H](O4)CO)O)O)Cl)Cl

InChI

InChI=1S/C15H17Cl2N3O4/c16-7-3-9-10(4-8(7)17)20(15(19-9)18-6-1-2-6)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-23H,1-2,5H2,(H,18,19)/t11-,12+,13+,14+/m0/s1

InChIKey

YOORTXPERLXXLC-REWJHTLYSA-N

Compound name

(2R,3R,4S,5S)-2-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

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]+	374.06688	176.2
[M+Na]+	396.04882	188.1
[M-H]-	372.05232	182.0
[M+NH4]+	391.09342	184.3
[M+K]+	412.02276	180.4
[M+H-H2O]+	356.05686	171.2
[M+HCOO]-	418.05780	184.1
[M+CH3COO]-	432.07345	186.0
[M+Na-2H]-	394.03427	175.0
[M]+	373.05905	182.8
[M]-	373.06015	182.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.06688

176.2

[M+Na]+

396.04882

188.1

[M-H]-

372.05232

182.0

[M+NH4]+

391.09342

184.3

[M+K]+

412.02276

180.4

[M+H-H2O]+

356.05686

171.2

[M+HCOO]-

418.05780

184.1

[M+CH3COO]-

432.07345

186.0

[M+Na-2H]-

394.03427

175.0

[M]+

373.05905

182.8

[M]-

373.06015

182.8

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

Schembl7633291

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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