CID 59475296

Chebi:145805

Structural Information

Molecular Formula

C₁₀H₂₁NO₃S

SMILES

CCCC(C)(CCO)SC[C@@H](C(=O)O)N

InChI

InChI=1S/C10H21NO3S/c1-3-4-10(2,5-6-12)15-7-8(11)9(13)14/h8,12H,3-7,11H2,1-2H3,(H,13,14)/t8-,10?/m0/s1

InChIKey

TZOZQHMXIZVAKI-PEHGTWAWSA-N

Compound name

(2R)-2-amino-3-(1-hydroxy-3-methylhexan-3-yl)sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 235.12422 Da
Monoisotopic Mass: -1.5
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]+	236.131496	156.7
[M+Na]+	258.113438	160.1
[M-H]-	234.116944	152.9
[M+NH4]+	253.158043	172.7
[M+K]+	274.087378	157.6
[M+H-H2O]+	218.121480	151.2
[M+HCOO]-	280.122421	168.2
[M+CH3COO]-	294.138071	189.2
[M+Na-2H]-	256.098886	155.2
[M]+	235.12367142	157.5
[M]-	235.12476858	157.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe