CID 7009608

H-val-asp-oh

Structural Information

Molecular Formula
C9H16N2O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N
InChI
InChI=1S/C9H16N2O5/c1-4(2)7(10)8(14)11-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7-/m0/s1
InChIKey
OBTCMSPFOITUIJ-FSPLSTOPSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1762
Patents

232.10593 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.11321 153.0
[M+Na]+ 255.09515 155.6
[M+NH4]+ 250.13975 155.4
[M+K]+ 271.06909 157.0
[M-H]- 231.09865 147.9
[M+Na-2H]- 253.08060 150.1
[M]+ 232.10538 150.8
[M]- 232.10648 150.8
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