PubChemLite - Glucose-snap-2 (C13H23N3O8S)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@H](C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O)C(C)(C)SN=O

InChI

InChI=1S/C13H23N3O8S/c1-5(18)14-10(13(2,3)25-16-23)11(21)15-7-9(20)8(19)6(4-17)24-12(7)22/h6-10,12,17,19-20,22H,4H2,1-3H3,(H,14,18)(H,15,21)/t6-,7-,8-,9-,10-,12-/m1/s1

InChIKey

MPJKBQQBYUJGPA-FFCWFDRBSA-N

Compound name

(2R)-2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide

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]+	382.12785	182.7
[M+Na]+	404.10979	183.3
[M-H]-	380.11329	181.5
[M+NH4]+	399.15439	190.0
[M+K]+	420.08373	183.7
[M+H-H2O]+	364.11783	175.7
[M+HCOO]-	426.11877	191.2
[M+CH3COO]-	440.13442	220.0
[M+Na-2H]-	402.09524	181.3
[M]+	381.12002	182.8
[M]-	381.12112	182.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.12785

182.7

[M+Na]+

404.10979

183.3

[M-H]-

380.11329

181.5

[M+NH4]+

399.15439

190.0

[M+K]+

420.08373

183.7

[M+H-H2O]+

364.11783

175.7

[M+HCOO]-

426.11877

191.2

[M+CH3COO]-

440.13442

220.0

[M+Na-2H]-

402.09524

181.3

[M]+

381.12002

182.8

[M]-

381.12112

182.8

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

Glucose-snap-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe