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]+ 286.126076 160.6
[M+Na]+ 308.108018 165.3
[M-H]- 284.111524 155.3
[M+NH4]+ 303.152623 175.3
[M+K]+ 324.081958 165.4
[M+H-H2O]+ 268.116060 153.5
[M+HCOO]- 330.117001 173.5
[M+CH3COO]- 344.132651 200.5
[M+Na-2H]- 306.093466 160.3
[M]+ 285.11825142 157.7
[M]- 285.11934858 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