CID 14013573

103300-89-6

Structural Information

Molecular Formula
C13H20F3N3O4
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CCCCNC(=O)C(F)(F)F)N)C(=O)O
InChI
InChI=1S/C13H20F3N3O4/c14-13(15,16)12(23)18-6-2-1-4-8(17)10(20)19-7-3-5-9(19)11(21)22/h8-9H,1-7,17H2,(H,18,23)(H,21,22)/t8-,9-/m0/s1
InChIKey
MUYCUFZXUZRHSL-IUCAKERBSA-N
Compound name
(2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

22
Patents

339.1406 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.14788 174.5
[M+Na]+ 362.12982 176.9
[M-H]- 338.13332 170.0
[M+NH4]+ 357.17442 186.2
[M+K]+ 378.10376 175.3
[M+H-H2O]+ 322.13786 165.2
[M+HCOO]- 384.13880 187.0
[M+CH3COO]- 398.15445 210.8
[M+Na-2H]- 360.11527 170.1
[M]+ 339.14005 166.9
[M]- 339.14115 166.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe