CID 454792

(ho)2prnh2 isostere, cf3-piperid deriv.

Structural Information

Molecular Formula
C30H34F3N5O5
SMILES
C1C[C@H](N(C1)CC([C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O)O)C(F)(F)F
InChI
InChI=1S/C30H34F3N5O5/c31-30(32,33)25-11-6-14-38(25)17-24(39)27(41)22(15-18-7-2-1-3-8-18)36-29(43)23(16-26(34)40)37-28(42)21-13-12-19-9-4-5-10-20(19)35-21/h1-5,7-10,12-13,22-25,27,39,41H,6,11,14-17H2,(H2,34,40)(H,36,43)(H,37,42)/t22-,23-,24?,25-,27-/m0/s1
InChIKey
CWGJLEDOXLXLOC-IEGVFQRZSA-N
Compound name
(2S)-N-[(2S,3S)-3,4-dihydroxy-1-phenyl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pentan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

601.2512 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.25848 230.7
[M+Na]+ 624.24042 226.8
[M-H]- 600.24392 230.1
[M+NH4]+ 619.28502 228.9
[M+K]+ 640.21436 224.2
[M+H-H2O]+ 584.24846 218.5
[M+HCOO]- 646.24940 235.5
[M+CH3COO]- 660.26505 262.6
[M+Na-2H]- 622.22587 225.0
[M]+ 601.25065 222.2
[M]- 601.25175 222.2
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.