CID 59475291

Chebi:145804

Structural Information

Molecular Formula
C12H24N2O4S
SMILES
CCCC(C)(CCO)SC[C@@H](C(=O)NCC(=O)O)N
InChI
InChI=1S/C12H24N2O4S/c1-3-4-12(2,5-6-15)19-8-9(13)11(18)14-7-10(16)17/h9,15H,3-8,13H2,1-2H3,(H,14,18)(H,16,17)/t9-,12?/m0/s1
InChIKey
FIKNGFBNGIHRJV-QHGLUPRGSA-N
Compound name
2-[[(2R)-2-amino-3-(1-hydroxy-3-methylhexan-3-yl)sulfanylpropanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

36
Patents

292.1457 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.15298 170.3
[M+Na]+ 315.13492 171.7
[M-H]- 291.13842 165.8
[M+NH4]+ 310.17952 183.3
[M+K]+ 331.10886 169.2
[M+H-H2O]+ 275.14296 163.7
[M+HCOO]- 337.14390 181.5
[M+CH3COO]- 351.15955 201.9
[M+Na-2H]- 313.12037 167.5
[M]+ 292.14515 170.9
[M]- 292.14625 170.9
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