CID 156908028

Valylthreonine

Structural Information

Molecular Formula
C9H18N2O4
SMILES
CC(C)[C@@H](C(=O)N[C@@H](C(C)O)C(=O)O)N
InChI
InChI=1S/C9H18N2O4/c1-4(2)6(10)8(13)11-7(5(3)12)9(14)15/h4-7,12H,10H2,1-3H3,(H,11,13)(H,14,15)/t5?,6-,7-/m0/s1
InChIKey
GVRKWABULJAONN-BYRXKDITSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.12666 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.133936 152.7
[M+Na]+ 241.115878 155.2
[M-H]- 217.119384 149.4
[M+NH4]+ 236.160483 168.3
[M+K]+ 257.089818 156.1
[M+H-H2O]+ 201.123920 147.0
[M+HCOO]- 263.124861 169.3
[M+CH3COO]- 277.140511 192.1
[M+Na-2H]- 239.101326 148.8
[M]+ 218.12611142 148.9
[M]- 218.12720858 148.9
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.