CID 5460362

D-alanyl-d-alanine

Structural Information

Molecular Formula
C6H12N2O3
SMILES
C[C@H](C(=O)N[C@H](C)C(=O)O)N
InChI
InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1
InChIKey
DEFJQIDDEAULHB-QWWZWVQMSA-N
Compound name
(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

377
References

13449
Patents

160.0848 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.09208 135.5
[M+Na]+ 183.07402 140.9
[M+NH4]+ 178.11862 140.5
[M+K]+ 199.04796 140.0
[M-H]- 159.07752 132.8
[M+Na-2H]- 181.05947 135.7
[M]+ 160.08425 134.7
[M]- 160.08535 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