PubChemLite - Schembl1627730 (C17H14Cl3NO4S)

Structural Information

Molecular Formula

SMILES

C1=CSC=C1C2=C(N(C3=CC(=C(C=C32)Cl)Cl)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)Cl

InChI

InChI=1S/C17H14Cl3NO4S/c18-9-3-8-11(4-10(9)19)21(16(20)13(8)7-1-2-26-6-7)17-15(24)14(23)12(5-22)25-17/h1-4,6,12,14-15,17,22-24H,5H2/t12-,14-,15-,17-/m1/s1

InChIKey

YDEHDUKMWOZWKJ-DNNBLBMLSA-N

Compound name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-thiophen-3-ylindol-1-yl)oxolane-3,4-diol

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]+	433.97820	197.4
[M+Na]+	455.96014	210.1
[M-H]-	431.96364	205.0
[M+NH4]+	451.00474	212.2
[M+K]+	471.93408	204.1
[M+H-H2O]+	415.96818	195.6
[M+HCOO]-	477.96912	197.4
[M+CH3COO]-	491.98477	207.4
[M+Na-2H]-	453.94559	190.1
[M]+	432.97037	205.5
[M]-	432.97147	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.97820

197.4

[M+Na]+

455.96014

210.1

[M-H]-

431.96364

205.0

[M+NH4]+

451.00474

212.2

[M+K]+

471.93408

204.1

[M+H-H2O]+

415.96818

195.6

[M+HCOO]-

477.96912

197.4

[M+CH3COO]-

491.98477

207.4

[M+Na-2H]-

453.94559

190.1

[M]+

432.97037

205.5

[M]-

432.97147

205.5

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

Schembl1627730

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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