CID 4712496

2-{[(tert-butoxy)carbonyl]amino}-4,4-dimethylpentanoic acid

Structural Information

Molecular Formula
C12H23NO4
SMILES
CC(C)(C)CC(C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C12H23NO4/c1-11(2,3)7-8(9(14)15)13-10(16)17-12(4,5)6/h8H,7H2,1-6H3,(H,13,16)(H,14,15)
InChIKey
PUQVQDMFCAGQQB-UHFFFAOYSA-N
Compound name
4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

171
Patents

245.1627 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.169976 158.1
[M+Na]+ 268.151918 162.5
[M-H]- 244.155424 156.9
[M+NH4]+ 263.196523 174.9
[M+K]+ 284.125858 163.1
[M+H-H2O]+ 228.159960 153.8
[M+HCOO]- 290.160901 174.9
[M+CH3COO]- 304.176551 194.4
[M+Na-2H]- 266.137366 160.2
[M]+ 245.16215142 160.1
[M]- 245.16324858 160.1
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