PubChemLite - Schembl1625824 (C16H18Cl2N2O5)

Structural Information

Molecular Formula

SMILES

CN(C)C1=C(C2=CC(=C(C=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl)Cl)C=O

InChI

InChI=1S/C16H18Cl2N2O5/c1-19(2)15-8(5-21)7-3-9(17)10(18)4-11(7)20(15)16-14(24)13(23)12(6-22)25-16/h3-5,12-14,16,22-24H,6H2,1-2H3/t12-,13-,14-,16-/m1/s1

InChIKey

AIEFGDVSDATONX-IXYNUQLISA-N

Compound name

5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)indole-3-carbaldehyde

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]+	389.06655	187.3
[M+Na]+	411.04849	198.6
[M-H]-	387.05199	193.1
[M+NH4]+	406.09309	201.7
[M+K]+	427.02243	193.9
[M+H-H2O]+	371.05653	183.3
[M+HCOO]-	433.05747	196.9
[M+CH3COO]-	447.07312	217.6
[M+Na-2H]-	409.03394	184.1
[M]+	388.05872	195.1
[M]-	388.05982	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.06655

187.3

[M+Na]+

411.04849

198.6

[M-H]-

387.05199

193.1

[M+NH4]+

406.09309

201.7

[M+K]+

427.02243

193.9

[M+H-H2O]+

371.05653

183.3

[M+HCOO]-

433.05747

196.9

[M+CH3COO]-

447.07312

217.6

[M+Na-2H]-

409.03394

184.1

[M]+

388.05872

195.1

[M]-

388.05982

195.1

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

Schembl1625824

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe