PubChemLite - Schembl8588240 (C19H25Cl2N3O4)

Structural Information

Molecular Formula

SMILES

C1CCCC(CC1)NC2=NC3=CC(=C(C=C3N2[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)Cl)Cl

InChI

InChI=1S/C19H25Cl2N3O4/c20-11-7-13-14(8-12(11)21)24(18-17(27)16(26)15(9-25)28-18)19(23-13)22-10-5-3-1-2-4-6-10/h7-8,10,15-18,25-27H,1-6,9H2,(H,22,23)/t15-,16-,17+,18+/m0/s1

InChIKey

FWUXRECWDCERPG-WNRNVDISSA-N

Compound name

(2R,3R,4R,5S)-2-[5,6-dichloro-2-(cycloheptylamino)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]+	430.12950	200.5
[M+Na]+	452.11144	208.0
[M-H]-	428.11494	206.2
[M+NH4]+	447.15604	210.1
[M+K]+	468.08538	206.1
[M+H-H2O]+	412.11948	191.8
[M+HCOO]-	474.12042	204.5
[M+CH3COO]-	488.13607	207.7
[M+Na-2H]-	450.09689	195.8
[M]+	429.12167	197.9
[M]-	429.12277	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.12950

200.5

[M+Na]+

452.11144

208.0

[M-H]-

428.11494

206.2

[M+NH4]+

447.15604

210.1

[M+K]+

468.08538

206.1

[M+H-H2O]+

412.11948

191.8

[M+HCOO]-

474.12042

204.5

[M+CH3COO]-

488.13607

207.7

[M+Na-2H]-

450.09689

195.8

[M]+

429.12167

197.9

[M]-

429.12277

197.9

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

Schembl8588240

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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