PubChemLite - 4-o-a-l-rhamnopyranosylglucosinalbin (C20H29NO14S2)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2=CC=C(C=C2)C/C(=N\OS(=O)(=O)O)/SC3C(C(C(C(O3)CO)O)O)O)O)O)O

InChI

InChI=1S/C20H29NO14S2/c1-8-13(23)15(25)17(27)19(32-8)33-10-4-2-9(3-5-10)6-12(21-35-37(29,30)31)36-20-18(28)16(26)14(24)11(7-22)34-20/h2-5,8,11,13-20,22-28H,6-7H2,1H3,(H,29,30,31)/b21-12+

InChIKey

DMPSBIMDSBBEQA-CIAFOILYSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxy-2-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]ethanimidothioate

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]+	572.11025	226.3
[M+Na]+	594.09219	231.1
[M-H]-	570.09569	222.5
[M+NH4]+	589.13679	228.1
[M+K]+	610.06613	225.8
[M+H-H2O]+	554.10023	217.1
[M+HCOO]-	616.10117	230.1
[M+CH3COO]-	630.11682	242.6
[M+Na-2H]-	592.07764	248.9
[M]+	571.10242	238.7
[M]-	571.10352	238.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.11025

226.3

[M+Na]+

594.09219

231.1

[M-H]-

570.09569

222.5

[M+NH4]+

589.13679

228.1

[M+K]+

610.06613

225.8

[M+H-H2O]+

554.10023

217.1

[M+HCOO]-

616.10117

230.1

[M+CH3COO]-

630.11682

242.6

[M+Na-2H]-

592.07764

248.9

[M]+

571.10242

238.7

[M]-

571.10352

238.7

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

4-o-a-l-rhamnopyranosylglucosinalbin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe