PubChemLite - Schembl3545846 (C18H17BrCl2N2O7)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=CC(=C(C=C3N=C2Br)Cl)Cl)OC(=O)C)OC(=O)C

InChI

InChI=1S/C18H17BrCl2N2O7/c1-7(24)27-6-14-15(28-8(2)25)16(29-9(3)26)17(30-14)23-13-5-11(21)10(20)4-12(13)22-18(23)19/h4-5,14-17H,6H2,1-3H3/t14-,15-,16-,17-/m1/s1

InChIKey

YOHBOWGRGQAKAT-QBPKDAKJSA-N

Compound name

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-bromo-5,6-dichlorobenzimidazol-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]+	522.96688	201.9
[M+Na]+	544.94882	215.4
[M-H]-	520.95232	211.1
[M+NH4]+	539.99342	214.8
[M+K]+	560.92276	205.5
[M+H-H2O]+	504.95686	202.4
[M+HCOO]-	566.95780	208.7
[M+CH3COO]-	580.97345	233.2
[M+Na-2H]-	542.93427	198.7
[M]+	521.95905	231.7
[M]-	521.96015	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.96688

201.9

[M+Na]+

544.94882

215.4

[M-H]-

520.95232

211.1

[M+NH4]+

539.99342

214.8

[M+K]+

560.92276

205.5

[M+H-H2O]+

504.95686

202.4

[M+HCOO]-

566.95780

208.7

[M+CH3COO]-

580.97345

233.2

[M+Na-2H]-

542.93427

198.7

[M]+

521.95905

231.7

[M]-

521.96015

231.7

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

Schembl3545846

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe