CID 440979

(2s)-2-[(r)-1-carboxyethylamino]pentanoate

Structural Information

Molecular Formula
C8H15NO4
SMILES
CCC[C@@H](C(=O)O)N[C@H](C)C(=O)O
InChI
InChI=1S/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t5-,6+/m1/s1
InChIKey
AMDDRMIFTJHJGD-RITPCOANSA-N
Compound name
(2S)-2-[[(1R)-1-carboxyethyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

189.10011 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.10739 143.3
[M+Na]+ 212.08933 147.4
[M-H]- 188.09283 140.5
[M+NH4]+ 207.13393 160.7
[M+K]+ 228.06327 147.5
[M+H-H2O]+ 172.09737 138.1
[M+HCOO]- 234.09831 161.7
[M+CH3COO]- 248.11396 182.8
[M+Na-2H]- 210.07478 143.3
[M]+ 189.09956 142.3
[M]- 189.10066 142.3
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