PubChemLite - 5609-91-6 (C16H18BrClN2O6)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CNC3=CC(=C(C=C32)Br)Cl)CO)O)O

InChI

InChI=1S/C16H18BrClN2O6/c1-6(22)20-13-15(24)14(23)12(5-21)26-16(13)25-11-4-19-10-3-9(18)8(17)2-7(10)11/h2-4,12-16,19,21,23-24H,5H2,1H3,(H,20,22)/t12-,13-,14-,15-,16-/m1/s1

InChIKey

GJFJDKFSKAEJGX-OXGONZEZSA-N

Compound name

N-[(2S,3R,4R,5S,6R)-2-[(5-bromo-6-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	191.7
[M+Na]+	470.99292	202.1
[M-H]-	446.99642	196.7
[M+NH4]+	466.03752	203.3
[M+K]+	486.96686	189.7
[M+H-H2O]+	431.00096	191.2
[M+HCOO]-	493.00190	199.3
[M+CH3COO]-	507.01755	218.4
[M+Na-2H]-	468.97837	191.7
[M]+	448.00315	211.7
[M]-	448.00425	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.01098

191.7

[M+Na]+

470.99292

202.1

[M-H]-

446.99642

196.7

[M+NH4]+

466.03752

203.3

[M+K]+

486.96686

189.7

[M+H-H2O]+

431.00096

191.2

[M+HCOO]-

493.00190

199.3

[M+CH3COO]-

507.01755

218.4

[M+Na-2H]-

468.97837

191.7

[M]+

448.00315

211.7

[M]-

448.00425

211.7

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

5609-91-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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