CID 6994682

(3s)-3-amino-4-methoxy-4-oxobutanoic acid

Structural Information

Molecular Formula
C5H9NO4
SMILES
COC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C5H9NO4/c1-10-5(9)3(6)2-4(7)8/h3H,2,6H2,1H3,(H,7,8)/t3-/m0/s1
InChIKey
SWWBMHIMADRNIK-VKHMYHEASA-N
Compound name
(3S)-3-amino-4-methoxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

843
Patents

147.05316 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.060436 129.2
[M+Na]+ 170.042378 135.3
[M-H]- 146.045884 127.8
[M+NH4]+ 165.086983 148.9
[M+K]+ 186.016318 136.2
[M+H-H2O]+ 130.050420 124.3
[M+HCOO]- 192.051361 150.5
[M+CH3COO]- 206.067011 174.0
[M+Na-2H]- 168.027826 131.5
[M]+ 147.05261142 128.6
[M]- 147.05370858 128.6
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