PubChemLite - Glucoalyssin (C13H25NO10S3)

Structural Information

Molecular Formula

SMILES

CS(=O)CCCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

InChI

InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/b14-9-/t8-,10-,11+,12-,13+,26?/m1/s1

InChIKey

HUCGRJSHMZWRQQ-PWGYDFSISA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-6-methylsulfinyl-N-sulfooxyhexanimidothioate

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]+	452.07134	190.5
[M+Na]+	474.05328	189.4
[M-H]-	450.05678	185.0
[M+NH4]+	469.09788	194.0
[M+K]+	490.02722	184.5
[M+H-H2O]+	434.06132	183.7
[M+HCOO]-	496.06226	186.0
[M+CH3COO]-	510.07791	218.5
[M+Na-2H]-	472.03873	190.1
[M]+	451.06351	192.4
[M]-	451.06461	192.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.07134

190.5

[M+Na]+

474.05328

189.4

[M-H]-

450.05678

185.0

[M+NH4]+

469.09788

194.0

[M+K]+

490.02722

184.5

[M+H-H2O]+

434.06132

183.7

[M+HCOO]-

496.06226

186.0

[M+CH3COO]-

510.07791

218.5

[M+Na-2H]-

472.03873

190.1

[M]+

451.06351

192.4

[M]-

451.06461

192.4

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

Glucoalyssin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe