CID 468406

(2r)-2-[1-amino-2-oxo-2-(4-oxo-1h-quinolin-2-yl)ethyl]-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]butanediamide

Structural Information

Molecular Formula
C36H41N5O6
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)C(C(=O)C3=CC(=O)C4=CC=CC=C4N3)N)O
InChI
InChI=1S/C36H41N5O6/c1-36(2,3)41-35(47)23-14-8-7-13-22(23)18-30(43)27(17-21-11-5-4-6-12-21)40-34(46)25(19-31(37)44)32(38)33(45)28-20-29(42)24-15-9-10-16-26(24)39-28/h4-16,20,25,27,30,32,43H,17-19,38H2,1-3H3,(H2,37,44)(H,39,42)(H,40,46)(H,41,47)/t25-,27+,30-,32?/m1/s1
InChIKey
WEWZZXBHEVUDAH-MNGTVHRPSA-N
Compound name
(2R)-2-[1-amino-2-oxo-2-(4-oxo-1H-quinolin-2-yl)ethyl]-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

639.30566 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.31294 247.0
[M+Na]+ 662.29488 242.1
[M-H]- 638.29838 250.4
[M+NH4]+ 657.33948 242.4
[M+K]+ 678.26882 241.2
[M+H-H2O]+ 622.30292 236.2
[M+HCOO]- 684.30386 255.6
[M+CH3COO]- 698.31951 277.7
[M+Na-2H]- 660.28033 242.3
[M]+ 639.30511 242.8
[M]- 639.30621 242.8
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.