CID 76720912

3-(2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanamido)propanoic acid

Structural Information

Molecular Formula
C13H24N2O5
SMILES
CC(C)C(C(=O)NCCC(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C13H24N2O5/c1-8(2)10(11(18)14-7-6-9(16)17)15-12(19)20-13(3,4)5/h8,10H,6-7H2,1-5H3,(H,14,18)(H,15,19)(H,16,17)
InChIKey
XEWFIEXNJMUPFC-UHFFFAOYSA-N
Compound name
3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

288.16852 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.17580 169.2
[M+Na]+ 311.15774 171.5
[M-H]- 287.16124 167.4
[M+NH4]+ 306.20234 183.2
[M+K]+ 327.13168 172.6
[M+H-H2O]+ 271.16578 163.3
[M+HCOO]- 333.16672 186.6
[M+CH3COO]- 347.18237 205.4
[M+Na-2H]- 309.14319 167.6
[M]+ 288.16797 170.6
[M]- 288.16907 170.6
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