CID 151147

N-(2-mercaptoethyl)gluconamide

Structural Information

Molecular Formula
C8H17NO6S
SMILES
C(CS)NC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
InChI
InChI=1S/C8H17NO6S/c10-3-4(11)5(12)6(13)7(14)8(15)9-1-2-16/h4-7,10-14,16H,1-3H2,(H,9,15)/t4-,5-,6+,7-/m1/s1
InChIKey
REIFAYOWRIOBDG-MVIOUDGNSA-N
Compound name
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-(2-sulfanylethyl)hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

131
Patents

255.07765 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.08493 156.0
[M+Na]+ 278.06687 157.6
[M+NH4]+ 273.11147 158.4
[M+K]+ 294.04081 157.6
[M-H]- 254.07037 149.5
[M+Na-2H]- 276.05232 152.0
[M]+ 255.07710 153.8
[M]- 255.07820 153.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe