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]+ 190.10739 143.4
[M+Na]+ 212.08933 147.5
[M-H]- 188.09283 140.8
[M+NH4]+ 207.13393 160.9
[M+K]+ 228.06327 148.1
[M+H-H2O]+ 172.09737 138.4
[M+HCOO]- 234.09831 160.9
[M+CH3COO]- 248.11396 183.2
[M+Na-2H]- 210.07478 142.2
[M]+ 189.09956 141.8
[M]- 189.10066 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.