CID 13819298

86938-17-2

Structural Information

Molecular Formula
C12H21NO6
SMILES
CCOC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C12H21NO6/c1-5-18-10(16)8(6-7-9(14)15)13-11(17)19-12(2,3)4/h8H,5-7H2,1-4H3,(H,13,17)(H,14,15)/t8-/m0/s1
InChIKey
LXQBXYDPJVHNPQ-QMMMGPOBSA-N
Compound name
(4S)-5-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

275.1369 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.144176 163.0
[M+Na]+ 298.126118 166.8
[M-H]- 274.129624 161.4
[M+NH4]+ 293.170723 178.0
[M+K]+ 314.100058 167.9
[M+H-H2O]+ 258.134160 157.6
[M+HCOO]- 320.135101 181.0
[M+CH3COO]- 334.150751 198.3
[M+Na-2H]- 296.111566 163.1
[M]+ 275.13635142 167.1
[M]- 275.13744858 167.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe