PubChemLite - Schembl1627532 (C15H15Cl2NO6)

Structural Information

Molecular Formula

SMILES

COC1=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/C15H15Cl2NO6/c1-23-14-7(4-19)6-2-8(16)9(17)3-10(6)18(14)15-13(22)12(21)11(5-20)24-15/h2-4,11-13,15,20-22H,5H2,1H3/t11-,12-,13-,15-/m1/s1

InChIKey

IUOAPFCKYAOYBB-RGCMKSIDSA-N

Compound name

5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-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]+	376.03493	179.8
[M+Na]+	398.01687	192.1
[M-H]-	374.02037	184.4
[M+NH4]+	393.06147	194.4
[M+K]+	413.99081	187.1
[M+H-H2O]+	358.02491	176.3
[M+HCOO]-	420.02585	188.4
[M+CH3COO]-	434.04150	208.7
[M+Na-2H]-	396.00232	177.6
[M]+	375.02710	188.1
[M]-	375.02820	188.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.03493

179.8

[M+Na]+

398.01687

192.1

[M-H]-

374.02037

184.4

[M+NH4]+

393.06147

194.4

[M+K]+

413.99081

187.1

[M+H-H2O]+

358.02491

176.3

[M+HCOO]-

420.02585

188.4

[M+CH3COO]-

434.04150

208.7

[M+Na-2H]-

396.00232

177.6

[M]+

375.02710

188.1

[M]-

375.02820

188.1

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

Schembl1627532

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe