CID 59540170

1007881-21-1

Structural Information

Molecular Formula
C7H13NO5
SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)OC)OC
InChI
InChI=1S/C7H13NO5/c1-4(12-2)5(6(9)10)8-7(11)13-3/h4-5H,1-3H3,(H,8,11)(H,9,10)/t4-,5+/m1/s1
InChIKey
PAISMPKJXOZRKI-UHNVWZDZSA-N
Compound name
(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

460
Patents

191.07938 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.086656 140.6
[M+Na]+ 214.068598 145.7
[M-H]- 190.072104 139.4
[M+NH4]+ 209.113203 158.8
[M+K]+ 230.042538 147.4
[M+H-H2O]+ 174.076640 135.2
[M+HCOO]- 236.077581 161.2
[M+CH3COO]- 250.093231 183.1
[M+Na-2H]- 212.054046 141.8
[M]+ 191.07883142 142.5
[M]- 191.07992858 142.5
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