PubChemLite - Schembl1626310 (C16H17Cl2N3O4)

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#N

InChI

InChI=1S/C16H17Cl2N3O4/c1-20(2)15-8(5-19)7-3-9(17)10(18)4-11(7)21(15)16-14(24)13(23)12(6-22)25-16/h3-4,12-14,16,22-24H,6H2,1-2H3/t12-,13-,14-,16-/m1/s1

InChIKey

QWBOHHCYXMYLOW-IXYNUQLISA-N

Compound name

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

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]+	386.06688	188.8
[M+Na]+	408.04882	202.1
[M-H]-	384.05232	192.7
[M+NH4]+	403.09342	201.7
[M+K]+	424.02276	195.2
[M+H-H2O]+	368.05686	177.8
[M+HCOO]-	430.05780	195.7
[M+CH3COO]-	444.07345	225.6
[M+Na-2H]-	406.03427	185.4
[M]+	385.05905	189.8
[M]-	385.06015	189.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.06688

188.8

[M+Na]+

408.04882

202.1

[M-H]-

384.05232

192.7

[M+NH4]+

403.09342

201.7

[M+K]+

424.02276

195.2

[M+H-H2O]+

368.05686

177.8

[M+HCOO]-

430.05780

195.7

[M+CH3COO]-

444.07345

225.6

[M+Na-2H]-

406.03427

185.4

[M]+

385.05905

189.8

[M]-

385.06015

189.8

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

Schembl1626310

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe