CID 50986501

5-{[(tert-butoxy)carbonyl]amino}-3-(trifluoromethyl)pentanoic acid

Structural Information

Molecular Formula
C11H18F3NO4
SMILES
CC(C)(C)OC(=O)NCCC(CC(=O)O)C(F)(F)F
InChI
InChI=1S/C11H18F3NO4/c1-10(2,3)19-9(18)15-5-4-7(6-8(16)17)11(12,13)14/h7H,4-6H2,1-3H3,(H,15,18)(H,16,17)
InChIKey
VBVHGWGVTGSANP-UHFFFAOYSA-N
Compound name
5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.1188 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.12608 161.5
[M+Na]+ 308.10802 166.4
[M-H]- 284.11152 156.1
[M+NH4]+ 303.15262 176.2
[M+K]+ 324.08196 165.9
[M+H-H2O]+ 268.11606 154.2
[M+HCOO]- 330.11700 175.4
[M+CH3COO]- 344.13265 199.5
[M+Na-2H]- 306.09347 162.3
[M]+ 285.11825 159.2
[M]- 285.11935 159.2
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

No patent data available for this compound.