CID 3348571

2-{[(tert-butoxy)carbonyl](methyl)amino}-3-methylpentanoic acid

Structural Information

Molecular Formula
C12H23NO4
SMILES
CCC(C)C(C(=O)O)N(C)C(=O)OC(C)(C)C
InChI
InChI=1S/C12H23NO4/c1-7-8(2)9(10(14)15)13(6)11(16)17-12(3,4)5/h8-9H,7H2,1-6H3,(H,14,15)
InChIKey
HTBIAUMDQYXOFG-UHFFFAOYSA-N
Compound name
3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

302
Patents

245.1627 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.169976 158.2
[M+Na]+ 268.151918 162.2
[M-H]- 244.155424 158.2
[M+NH4]+ 263.196523 175.4
[M+K]+ 284.125858 164.2
[M+H-H2O]+ 228.159960 153.2
[M+HCOO]- 290.160901 176.1
[M+CH3COO]- 304.176551 199.0
[M+Na-2H]- 266.137366 157.4
[M]+ 245.16215142 161.5
[M]- 245.16324858 161.5
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