CID 13349

Schembl1532434

Structural Information

Molecular Formula
C9H17NO5
SMILES
CC(C)(CC(C(=O)NCCC(=O)O)O)O
InChI
InChI=1S/C9H17NO5/c1-9(2,15)5-6(11)8(14)10-4-3-7(12)13/h6,11,15H,3-5H2,1-2H3,(H,10,14)(H,12,13)
InChIKey
ATGOBFMBFBNCPF-UHFFFAOYSA-N
Compound name
3-[(2,4-dihydroxy-4-methylpentanoyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

219.11067 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.117946 149.6
[M+Na]+ 242.099888 153.5
[M-H]- 218.103394 145.4
[M+NH4]+ 237.144493 165.3
[M+K]+ 258.073828 153.0
[M+H-H2O]+ 202.107930 144.8
[M+HCOO]- 264.108871 165.9
[M+CH3COO]- 278.124521 184.3
[M+Na-2H]- 240.085336 150.9
[M]+ 219.11012142 148.7
[M]- 219.11121858 148.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.