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
2
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]+ 219.13394 152.7
[M+Na]+ 241.11588 155.2
[M-H]- 217.11938 149.4
[M+NH4]+ 236.16048 168.3
[M+K]+ 257.08982 156.1
[M+H-H2O]+ 201.12392 147.0
[M+HCOO]- 263.12486 169.3
[M+CH3COO]- 277.14051 192.1
[M+Na-2H]- 239.10133 148.8
[M]+ 218.12611 148.9
[M]- 218.12721 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.