CID 66789

N-acetylvaline

Structural Information

Molecular Formula
C7H13NO3
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)C
InChI
InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)/t6-/m0/s1
InChIKey
IHYJTAOFMMMOPX-LURJTMIESA-N
Compound name
(2S)-2-acetamido-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

28
References

1737
Patents

159.08954 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.09682 135.5
[M+Na]+ 182.07876 140.8
[M-H]- 158.08226 134.5
[M+NH4]+ 177.12336 155.1
[M+K]+ 198.05270 141.4
[M+H-H2O]+ 142.08680 130.7
[M+HCOO]- 204.08774 155.6
[M+CH3COO]- 218.10339 179.5
[M+Na-2H]- 180.06421 136.6
[M]+ 159.08899 134.7
[M]- 159.09009 134.7
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