CID 96799

L-alanyl-l-valine

Structural Information

Molecular Formula
C8H16N2O3
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)N
InChI
InChI=1S/C8H16N2O3/c1-4(2)6(8(12)13)10-7(11)5(3)9/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1
InChIKey
LIWMQSWFLXEGMA-WDSKDSINSA-N
Compound name
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

8
References

4117
Patents

188.11609 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.123366 145.2
[M+Na]+ 211.105308 148.9
[M-H]- 187.108814 143.4
[M+NH4]+ 206.149913 162.8
[M+K]+ 227.079248 149.6
[M+H-H2O]+ 171.113350 139.6
[M+HCOO]- 233.114291 164.3
[M+CH3COO]- 247.129941 188.1
[M+Na-2H]- 209.090756 143.5
[M]+ 188.11554142 142.1
[M]- 188.11663858 142.1
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