CID 165923602

En300-28297061

Structural Information

Molecular Formula
C13H19F3N2O5
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)O)O)NC(=O)C(F)(F)F
InChI
InChI=1S/C13H19F3N2O5/c1-12(2,3)8(17-11(23)13(14,15)16)9(20)18-5-6(19)4-7(18)10(21)22/h6-8,19H,4-5H2,1-3H3,(H,17,23)(H,21,22)/t6-,7+,8-/m1/s1
InChIKey
CRXPNWBSGKVUAP-GJMOJQLCSA-N
Compound name
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.1246 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.13188 171.4
[M+Na]+ 363.11382 175.5
[M-H]- 339.11732 166.8
[M+NH4]+ 358.15842 183.5
[M+K]+ 379.08776 174.6
[M+H-H2O]+ 323.12186 164.1
[M+HCOO]- 385.12280 180.6
[M+CH3COO]- 399.13845 207.0
[M+Na-2H]- 361.09927 168.2
[M]+ 340.12405 164.9
[M]- 340.12515 164.9
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.