CID 21902139

2-{[(tert-butoxy)carbonyl]amino}-5,5,5-trifluoro-3-methylpentanoic acid

Structural Information

Molecular Formula
C11H18F3NO4
SMILES
CC(CC(F)(F)F)C(C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C11H18F3NO4/c1-6(5-11(12,13)14)7(8(16)17)15-9(18)19-10(2,3)4/h6-7H,5H2,1-4H3,(H,15,18)(H,16,17)
InChIKey
QVUBPIJHWMTJPR-UHFFFAOYSA-N
Compound name
5,5,5-trifluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

285.1188 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.12608 160.6
[M+Na]+ 308.10802 165.3
[M-H]- 284.11152 155.3
[M+NH4]+ 303.15262 175.3
[M+K]+ 324.08196 165.4
[M+H-H2O]+ 268.11606 153.5
[M+HCOO]- 330.11700 173.5
[M+CH3COO]- 344.13265 200.5
[M+Na-2H]- 306.09347 160.3
[M]+ 285.11825 157.7
[M]- 285.11935 157.7
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