CID 101229424

532928-01-1

Structural Information

Molecular Formula
C12H24N2O4
SMILES
CCCCCCNC(=O)N[C@@H](CO)C(=O)OCC
InChI
InChI=1S/C12H24N2O4/c1-3-5-6-7-8-13-12(17)14-10(9-15)11(16)18-4-2/h10,15H,3-9H2,1-2H3,(H2,13,14,17)/t10-/m0/s1
InChIKey
QVCNUBQMIULVDJ-JTQLQIEISA-N
Compound name
ethyl (2S)-2-(hexylcarbamoylamino)-3-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.1736 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.18088 164.9
[M+Na]+ 283.16282 167.3
[M-H]- 259.16632 162.8
[M+NH4]+ 278.20742 180.2
[M+K]+ 299.13676 166.9
[M+H-H2O]+ 243.17086 158.1
[M+HCOO]- 305.17180 185.6
[M+CH3COO]- 319.18745 199.5
[M+Na-2H]- 281.14827 165.0
[M]+ 260.17305 167.0
[M]- 260.17415 167.0
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

No patent data available for this compound.