PubChemLite - 4264-82-8 (C16H18BrClN2O6)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CNC3=C2C(=C(C=C3)Br)Cl)CO)O)O

InChI

InChI=1S/C16H18BrClN2O6/c1-6(22)20-13-15(24)14(23)10(5-21)26-16(13)25-9-4-19-8-3-2-7(17)12(18)11(8)9/h2-4,10,13-16,19,21,23-24H,5H2,1H3,(H,20,22)/t10-,13-,14-,15-,16-/m1/s1

InChIKey

SUWPNTKTZYIFQT-XZINFULNSA-N

Compound name

N-[(2S,3R,4R,5S,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

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]+	449.01098	197.2
[M+Na]+	470.99292	198.1
[M+NH4]+	466.03752	198.3
[M+K]+	486.96686	201.5
[M-H]-	446.99642	197.1
[M+Na-2H]-	468.97837	194.2
[M]+	448.00315	196.0
[M]-	448.00425	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.01098

197.2

[M+Na]+

470.99292

198.1

[M+NH4]+

466.03752

198.3

[M+K]+

486.96686

201.5

[M-H]-

446.99642

197.1

[M+Na-2H]-

468.97837

194.2

[M]+

448.00315

196.0

[M]-

448.00425

196.0

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

4264-82-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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