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

284
Patents

245.1627 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.16998 158.2
[M+Na]+ 268.15192 162.2
[M-H]- 244.15542 158.2
[M+NH4]+ 263.19652 175.4
[M+K]+ 284.12586 164.2
[M+H-H2O]+ 228.15996 153.2
[M+HCOO]- 290.16090 176.1
[M+CH3COO]- 304.17655 199.0
[M+Na-2H]- 266.13737 157.4
[M]+ 245.16215 161.5
[M]- 245.16325 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