CID 454785

(2s)-n-[(1s,2s)-1-benzyl-2-hydroxy-3-[(2s)-2-(trifluoromethyl)pyrrolidin-1-yl]propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C29H32F3N5O4
SMILES
C1C[C@H](N(C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O)C(F)(F)F
InChI
InChI=1S/C29H32F3N5O4/c30-29(31,32)25-11-6-14-37(25)17-24(38)22(15-18-7-2-1-3-8-18)35-28(41)23(16-26(33)39)36-27(40)21-13-12-19-9-4-5-10-20(19)34-21/h1-5,7-10,12-13,22-25,38H,6,11,14-17H2,(H2,33,39)(H,35,41)(H,36,40)/t22-,23-,24-,25-/m0/s1
InChIKey
NVFCBUBAZPRCKO-QORCZRPOSA-N
Compound name
(2S)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

571.24066 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.24794 227.1
[M+Na]+ 594.22988 224.7
[M-H]- 570.23338 227.8
[M+NH4]+ 589.27448 227.3
[M+K]+ 610.20382 220.9
[M+H-H2O]+ 554.23792 214.3
[M+HCOO]- 616.23886 234.3
[M+CH3COO]- 630.25451 258.5
[M+Na-2H]- 592.21533 222.5
[M]+ 571.24011 219.0
[M]- 571.24121 219.0
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.