PubChemLite - D-ribitol, 1,4-anhydro-1-c-[5,6-dichloro-2-[(phenylmethyl)thio]-1h-indol-3-yl]-, (1s)- (C20H19Cl2NO4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CSC2=C(C3=CC(=C(C=C3N2)Cl)Cl)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

InChI

InChI=1S/C20H19Cl2NO4S/c21-12-6-11-14(7-13(12)22)23-20(28-9-10-4-2-1-3-5-10)16(11)19-18(26)17(25)15(8-24)27-19/h1-7,15,17-19,23-26H,8-9H2/t15-,17-,18-,19+/m1/s1

InChIKey

FTPSJUCPVCFILH-OWYHZJEWSA-N

Compound name

(2S,3R,4S,5R)-2-(2-benzylsulfanyl-5,6-dichloro-1H-indol-3-yl)-5-(hydroxymethyl)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]+	440.04848	198.0
[M+Na]+	462.03042	208.8
[M-H]-	438.03392	204.3
[M+NH4]+	457.07502	209.9
[M+K]+	478.00436	201.2
[M+H-H2O]+	422.03846	194.3
[M+HCOO]-	484.03940	200.2
[M+CH3COO]-	498.05505	207.1
[M+Na-2H]-	460.01587	193.3
[M]+	439.04065	204.4
[M]-	439.04175	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.04848

198.0

[M+Na]+

462.03042

208.8

[M-H]-

438.03392

204.3

[M+NH4]+

457.07502

209.9

[M+K]+

478.00436

201.2

[M+H-H2O]+

422.03846

194.3

[M+HCOO]-

484.03940

200.2

[M+CH3COO]-

498.05505

207.1

[M+Na-2H]-

460.01587

193.3

[M]+

439.04065

204.4

[M]-

439.04175

204.4

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

D-ribitol, 1,4-anhydro-1-c-[5,6-dichloro-2-[(phenylmethyl)thio]-1h-indol-3-yl]-, (1s)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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