PubChemLite - Dtxsid40654940 (C20H25BrClNO11)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C2=C1NC=C2OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)Cl)Br

InChI

InChI=1S/C20H25BrClNO11/c21-6-1-2-7-11(12(6)22)8(3-23-7)31-19-17(30)15(28)18(10(5-25)33-19)34-20-16(29)14(27)13(26)9(4-24)32-20/h1-3,9-10,13-20,23-30H,4-5H2

InChIKey

TXCDHJGGJYHESA-UHFFFAOYSA-N

Compound name

2-[6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	570.03725	216.8
[M+Na]+	592.01919	223.3
[M-H]-	568.02269	220.2
[M+NH4]+	587.06379	219.6
[M+K]+	607.99313	214.7
[M+H-H2O]+	552.02723	215.8
[M+HCOO]-	614.02817	213.7
[M+CH3COO]-	628.04382	234.1
[M+Na-2H]-	590.00464	212.6
[M]+	569.02942	236.1
[M]-	569.03052	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.03725

216.8

[M+Na]+

592.01919

223.3

[M-H]-

568.02269

220.2

[M+NH4]+

587.06379

219.6

[M+K]+

607.99313

214.7

[M+H-H2O]+

552.02723

215.8

[M+HCOO]-

614.02817

213.7

[M+CH3COO]-

628.04382

234.1

[M+Na-2H]-

590.00464

212.6

[M]+

569.02942

236.1

[M]-

569.03052

236.1

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

Dtxsid40654940

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe