CID 10015159

(2s)-2-[[(2s)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic acid

Structural Information

Molecular Formula
C10H19NO4
SMILES
CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)O
InChI
InChI=1S/C10H19NO4/c1-4-6-8(10(14)15-5-2)11-7(3)9(12)13/h7-8,11H,4-6H2,1-3H3,(H,12,13)/t7-,8-/m0/s1
InChIKey
AUVAVXHAOCLQBF-YUMQZZPRSA-N
Compound name
(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

291
Patents

217.13141 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.138686 152.1
[M+Na]+ 240.120628 155.9
[M-H]- 216.124134 150.4
[M+NH4]+ 235.165233 169.3
[M+K]+ 256.094568 156.4
[M+H-H2O]+ 200.128670 146.4
[M+HCOO]- 262.129611 171.4
[M+CH3COO]- 276.145261 190.6
[M+Na-2H]- 238.106076 151.7
[M]+ 217.13086142 153.8
[M]- 217.13195858 153.8
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