CID 454787

(2s)-n-[(1s,2r)-1-benzyl-2-hydroxy-3-[(2s,5r)-2-methyl-5-(trifluoromethyl)pyrrolidin-1-yl]propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C30H34F3N5O4
SMILES
C[C@H]1CC[C@@H](N1C[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/C30H34F3N5O4/c1-18-11-14-26(30(31,32)33)38(18)17-25(39)23(15-19-7-3-2-4-8-19)36-29(42)24(16-27(34)40)37-28(41)22-13-12-20-9-5-6-10-21(20)35-22/h2-10,12-13,18,23-26,39H,11,14-17H2,1H3,(H2,34,40)(H,36,42)(H,37,41)/t18-,23-,24-,25+,26+/m0/s1
InChIKey
GTHFBJCQIIGZMN-RXZDJQSYSA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)pyrrolidin-1-yl]-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.2563 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.26358 232.8
[M+Na]+ 608.24552 230.9
[M-H]- 584.24902 233.7
[M+NH4]+ 603.29012 232.7
[M+K]+ 624.21946 226.9
[M+H-H2O]+ 568.25356 220.1
[M+HCOO]- 630.25450 239.6
[M+CH3COO]- 644.27015 262.7
[M+Na-2H]- 606.23097 226.9
[M]+ 585.25575 225.4
[M]- 585.25685 225.4
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.