CID 5462254

N-(carboxylatomethyl)-d-alanine

Structural Information

Molecular Formula
C5H9NO4
SMILES
C[C@H](C(=O)O)NCC(=O)O
InChI
InChI=1S/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
InChIKey
XYUPSBLFPTWJLC-GSVOUGTGSA-N
Compound name
(2R)-2-(carboxymethylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

248
Patents

147.05316 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.06044 129.2
[M+Na]+ 170.04238 134.9
[M-H]- 146.04588 126.9
[M+NH4]+ 165.08698 148.4
[M+K]+ 186.01632 135.1
[M+H-H2O]+ 130.05042 124.5
[M+HCOO]- 192.05136 149.6
[M+CH3COO]- 206.06701 172.8
[M+Na-2H]- 168.02783 132.1
[M]+ 147.05261 127.8
[M]- 147.05371 127.8
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