PubChemLite - Glucomalcommin (C17H23NO11S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)OCCC/C(=N\OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

InChI

InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/b18-12+/t11-,13-,14+,15-,17+/m1/s1

InChIKey

CGAALQATDWOQFD-DLRNHMSSSA-N

Compound name

[(4E)-4-sulfooxyimino-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutyl] benzoate

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]+	482.07854	198.9
[M+Na]+	504.06048	198.6
[M-H]-	480.06398	198.2
[M+NH4]+	499.10508	201.3
[M+K]+	520.03442	196.6
[M+H-H2O]+	464.06852	191.2
[M+HCOO]-	526.06946	200.8
[M+CH3COO]-	540.08511	223.8
[M+Na-2H]-	502.04593	199.4
[M]+	481.07071	202.6
[M]-	481.07181	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.07854

198.9

[M+Na]+

504.06048

198.6

[M-H]-

480.06398

198.2

[M+NH4]+

499.10508

201.3

[M+K]+

520.03442

196.6

[M+H-H2O]+

464.06852

191.2

[M+HCOO]-

526.06946

200.8

[M+CH3COO]-

540.08511

223.8

[M+Na-2H]-

502.04593

199.4

[M]+

481.07071

202.6

[M]-

481.07181

202.6

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

Glucomalcommin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe