PubChemLite - Schembl1626318 (C16H14BrCl2NO6)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=CC(=C(C=C3C(=C2Br)C=O)Cl)Cl)O)O

InChI

InChI=1S/C16H14BrCl2NO6/c1-6(22)25-5-12-13(23)14(24)16(26-12)20-11-3-10(19)9(18)2-7(11)8(4-21)15(20)17/h2-4,12-14,16,23-24H,5H2,1H3/t12-,13-,14-,16-/m1/s1

InChIKey

SWAPOBWVSRFRPH-IXYNUQLISA-N

Compound name

[(2R,3S,4R,5R)-5-(2-bromo-5,6-dichloro-3-formylindol-1-yl)-3,4-dihydroxyoxolan-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]+	465.94545	193.1
[M+Na]+	487.92739	208.1
[M-H]-	463.93089	201.3
[M+NH4]+	482.97199	208.6
[M+K]+	503.90133	195.7
[M+H-H2O]+	447.93543	194.9
[M+HCOO]-	509.93637	200.3
[M+CH3COO]-	523.95202	220.8
[M+Na-2H]-	485.91284	191.0
[M]+	464.93762	219.5
[M]-	464.93872	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.94545

193.1

[M+Na]+

487.92739

208.1

[M-H]-

463.93089

201.3

[M+NH4]+

482.97199

208.6

[M+K]+

503.90133

195.7

[M+H-H2O]+

447.93543

194.9

[M+HCOO]-

509.93637

200.3

[M+CH3COO]-

523.95202

220.8

[M+Na-2H]-

485.91284

191.0

[M]+

464.93762

219.5

[M]-

464.93872

219.5

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

Schembl1626318

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe