CID 5497171

161401-82-7

Structural Information

Molecular Formula
C21H28FN3O7
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CF)NC(=O)[C@H](C(C)C)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C21H28FN3O7/c1-12(2)18(25-21(31)32-11-14-7-5-4-6-8-14)20(30)23-13(3)19(29)24-15(9-17(27)28)16(26)10-22/h4-8,12-13,15,18H,9-11H2,1-3H3,(H,23,30)(H,24,29)(H,25,31)(H,27,28)/t13-,15-,18-/m0/s1
InChIKey
SUUHZYLYARUNIA-YEWWUXTCSA-N
Compound name
(3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

336
References

434
Patents

453.19113 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.19841 201.3
[M+Na]+ 476.18035 201.1
[M+NH4]+ 471.22495 226.7
[M+K]+ 492.15429 203.0
[M-H]- 452.18385 195.9
[M+Na-2H]- 474.16580 198.3
[M]+ 453.19058 198.3
[M]- 453.19168 198.3
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