CID 2755671

N-(2,2,3,3,4,4,4-heptafluorobutanoyl)-d-phenylalanine

Structural Information

Molecular Formula
C13H10F7NO3
SMILES
C1=CC=C(C=C1)C[C@H](C(=O)O)NC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H10F7NO3/c14-11(15,12(16,17)13(18,19)20)10(24)21-8(9(22)23)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,21,24)(H,22,23)/t8-/m1/s1
InChIKey
WQIUWPXBEHWYBX-MRVPVSSYSA-N
Compound name
(2R)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.0549 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.06218 183.7
[M+Na]+ 384.04412 184.7
[M+NH4]+ 379.08872 183.0
[M+K]+ 400.01806 183.0
[M-H]- 360.04762 175.0
[M+Na-2H]- 382.02957 181.7
[M]+ 361.05435 180.7
[M]- 361.05545 180.7
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

No patent data available for this compound.