CID 3082654

Ac-leu-phe-cf3

Structural Information

Molecular Formula
C18H23F3N2O3
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)C(F)(F)F)NC(=O)C
InChI
InChI=1S/C18H23F3N2O3/c1-11(2)9-15(22-12(3)24)17(26)23-14(16(25)18(19,20)21)10-13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3,(H,22,24)(H,23,26)/t14-,15-/m0/s1
InChIKey
MZNXJCZDQRNGRC-GJZGRUSLSA-N
Compound name
(2S)-2-acetamido-4-methyl-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

372.16608 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.17336 186.8
[M+Na]+ 395.15530 188.6
[M-H]- 371.15880 185.2
[M+NH4]+ 390.19990 197.5
[M+K]+ 411.12924 186.9
[M+H-H2O]+ 355.16334 176.9
[M+HCOO]- 417.16428 201.0
[M+CH3COO]- 431.17993 223.5
[M+Na-2H]- 393.14075 182.9
[M]+ 372.16553 182.6
[M]- 372.16663 182.6
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