CID 5487001

Alanyllactate zwitterion

Structural Information

Molecular Formula
C6H11NO4
SMILES
C[C@H](C(=O)O[C@H](C)C(=O)O)N
InChI
InChI=1S/C6H11NO4/c1-3(7)6(10)11-4(2)5(8)9/h3-4H,7H2,1-2H3,(H,8,9)/t3-,4-/m1/s1
InChIKey
QLYOONKPELZQGZ-QWWZWVQMSA-N
Compound name
(2R)-2-[(2R)-2-aminopropanoyl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

65
Patents

161.0688 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.07608 133.9
[M+Na]+ 184.05802 139.5
[M-H]- 160.06152 132.5
[M+NH4]+ 179.10262 153.1
[M+K]+ 200.03196 140.6
[M+H-H2O]+ 144.06606 129.0
[M+HCOO]- 206.06700 154.0
[M+CH3COO]- 220.08265 178.0
[M+Na-2H]- 182.04347 134.5
[M]+ 161.06825 133.1
[M]- 161.06935 133.1
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