CID 95350

68921-90-4

Structural Information

Molecular Formula

C₈H₁₇NO₆S

SMILES

CC(C)(CO)C(C(=O)NCCS(=O)(=O)O)O

InChI

InChI=1S/C8H17NO6S/c1-8(2,5-10)6(11)7(12)9-3-4-16(13,14)15/h6,10-11H,3-5H2,1-2H3,(H,9,12)(H,13,14,15)

InChIKey

IZRUXXTXKZAGQQ-UHFFFAOYSA-N

Compound name

2-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]ethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 9
Patents: 255.07765 Da
Monoisotopic Mass: -1.7
XlogP (predicted)

Profile

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]+	256.08493	156.2
[M+Na]+	278.06687	159.4
[M+NH4]+	273.11147	158.8
[M+K]+	294.04081	158.5
[M-H]-	254.07037	149.7
[M+Na-2H]-	276.05232	153.9
[M]+	255.07710	154.5
[M]-	255.07820	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe