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

153
Patents

245.1627 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.16998 158.1
[M+Na]+ 268.15192 162.5
[M-H]- 244.15542 156.9
[M+NH4]+ 263.19652 174.9
[M+K]+ 284.12586 163.1
[M+H-H2O]+ 228.15996 153.8
[M+HCOO]- 290.16090 174.9
[M+CH3COO]- 304.17655 194.4
[M+Na-2H]- 266.13737 160.2
[M]+ 245.16215 160.1
[M]- 245.16325 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