PubChemLite - Schembl7112320 (C18H19Cl3N2O6)

Structural Information

Molecular Formula

SMILES

CCOC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=CC(=C(C=C3N=C2Cl)Cl)Cl)OC(=O)C)OC(=O)C

InChI

InChI=1S/C18H19Cl3N2O6/c1-4-26-7-14-15(27-8(2)24)16(28-9(3)25)17(29-14)23-13-6-11(20)10(19)5-12(13)22-18(23)21/h5-6,14-17H,4,7H2,1-3H3/t14-,15-,16-,17-/m1/s1

InChIKey

YKOABDOGXARMCJ-QBPKDAKJSA-N

Compound name

[(2R,3R,4R,5R)-4-acetyloxy-2-(ethoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate

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]+	465.03816	200.7
[M+Na]+	487.02010	211.6
[M-H]-	463.02360	206.1
[M+NH4]+	482.06470	212.1
[M+K]+	502.99404	208.2
[M+H-H2O]+	447.02814	195.1
[M+HCOO]-	509.02908	204.3
[M+CH3COO]-	523.04473	228.8
[M+Na-2H]-	485.00555	195.5
[M]+	464.03033	213.1
[M]-	464.03143	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.03816

200.7

[M+Na]+

487.02010

211.6

[M-H]-

463.02360

206.1

[M+NH4]+

482.06470

212.1

[M+K]+

502.99404

208.2

[M+H-H2O]+

447.02814

195.1

[M+HCOO]-

509.02908

204.3

[M+CH3COO]-

523.04473

228.8

[M+Na-2H]-

485.00555

195.5

[M]+

464.03033

213.1

[M]-

464.03143

213.1

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

Schembl7112320

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe