CID 11084626

21753-44-6

Structural Information

Molecular Formula
C8H15NO4
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)O
InChI
InChI=1S/C8H15NO4/c1-4(2)6(8(12)13)9-7(11)5(3)10/h4-6,10H,1-3H3,(H,9,11)(H,12,13)/t5-,6-/m0/s1
InChIKey
IJKKTQLUXOILBQ-WDSKDSINSA-N
Compound name
(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.10011 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.107386 143.4
[M+Na]+ 212.089328 147.5
[M-H]- 188.092834 140.8
[M+NH4]+ 207.133933 160.9
[M+K]+ 228.063268 148.1
[M+H-H2O]+ 172.097370 138.4
[M+HCOO]- 234.098311 160.9
[M+CH3COO]- 248.113961 183.2
[M+Na-2H]- 210.074776 142.2
[M]+ 189.09956142 141.8
[M]- 189.10065858 141.8
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

No patent data available for this compound.