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

379
References

12735
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 135.8
[M+Na]+ 183.07402 140.5
[M-H]- 159.07752 134.3
[M+NH4]+ 178.11862 154.6
[M+K]+ 199.04796 141.1
[M+H-H2O]+ 143.08206 130.4
[M+HCOO]- 205.08300 156.5
[M+CH3COO]- 219.09865 181.0
[M+Na-2H]- 181.05947 136.4
[M]+ 160.08425 132.6
[M]- 160.08535 132.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.