CID 129285

Isovalerylalanine

Structural Information

Molecular Formula
C8H15NO3
SMILES
C[C@@H](C(=O)O)NC(=O)CC(C)C
InChI
InChI=1S/C8H15NO3/c1-5(2)4-7(10)9-6(3)8(11)12/h5-6H,4H2,1-3H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChIKey
OJPSNARFDYTAEN-LURJTMIESA-N
Compound name
(2S)-2-(3-methylbutanoylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

27
Patents

173.1052 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.112476 140.2
[M+Na]+ 196.094418 145.0
[M-H]- 172.097924 139.0
[M+NH4]+ 191.139023 159.3
[M+K]+ 212.068358 145.5
[M+H-H2O]+ 156.102460 135.2
[M+HCOO]- 218.103401 160.0
[M+CH3COO]- 232.119051 182.5
[M+Na-2H]- 194.079866 140.8
[M]+ 173.10465142 139.7
[M]- 173.10574858 139.7
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.