PubChemLite - [(2r,3r,4r,5r)-3,4-diacetoxy-5-(2,5,6-trichlorobenzimidazol-1-yl)tetrahydrofuran-2-yl]methyl acetate (C18H17Cl3N2O7)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[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/C18H17Cl3N2O7/c1-7(24)27-6-14-15(28-8(2)25)16(29-9(3)26)17(30-14)23-13-5-11(20)10(19)4-12(13)22-18(23)21/h4-5,14-17H,6H2,1-3H3/t14-,15-,16-,17-/m1/s1

InChIKey

VRCACYZEUBIEGD-QBPKDAKJSA-N

Compound name

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl 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]+	479.01741	199.8
[M+Na]+	500.99935	210.5
[M-H]-	477.00285	205.7
[M+NH4]+	496.04395	210.6
[M+K]+	516.97329	207.9
[M+H-H2O]+	461.00739	194.8
[M+HCOO]-	523.00833	203.1
[M+CH3COO]-	537.02398	230.6
[M+Na-2H]-	498.98480	194.2
[M]+	478.00958	212.5
[M]-	478.01068	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.01741

199.8

[M+Na]+

500.99935

210.5

[M-H]-

477.00285

205.7

[M+NH4]+

496.04395

210.6

[M+K]+

516.97329

207.9

[M+H-H2O]+

461.00739

194.8

[M+HCOO]-

523.00833

203.1

[M+CH3COO]-

537.02398

230.6

[M+Na-2H]-

498.98480

194.2

[M]+

478.00958

212.5

[M]-

478.01068

212.5

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

[(2r,3r,4r,5r)-3,4-diacetoxy-5-(2,5,6-trichlorobenzimidazol-1-yl)tetrahydrofuran-2-yl]methyl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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