CID 472421

(2s)-n-[(1s,2r)-1-benzyl-3-[benzyl-[3-(trifluoromethyl)phenyl]sulfonyl-amino]-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C38H36F3N5O6S
SMILES
C1=CC=C(C=C1)C[C@@H]([C@@H](CN(CC2=CC=CC=C2)S(=O)(=O)C3=CC=CC(=C3)C(F)(F)F)O)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C38H36F3N5O6S/c39-38(40,41)28-15-9-16-29(21-28)53(51,52)46(23-26-12-5-2-6-13-26)24-34(47)32(20-25-10-3-1-4-11-25)44-37(50)33(22-35(42)48)45-36(49)31-19-18-27-14-7-8-17-30(27)43-31/h1-19,21,32-34,47H,20,22-24H2,(H2,42,48)(H,44,50)(H,45,49)/t32-,33-,34+/m0/s1
InChIKey
VLACGZZLFKLMGV-DHWXLLNHSA-N
Compound name
(2S)-N-[(2S,3R)-4-[benzyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

747.2338 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.24108 256.3
[M+Na]+ 770.22302 251.5
[M-H]- 746.22652 260.3
[M+NH4]+ 765.26762 248.3
[M+K]+ 786.19696 249.3
[M+H-H2O]+ 730.23106 241.9
[M+HCOO]- 792.23200 260.3
[M+CH3COO]- 806.24765 290.2
[M+Na-2H]- 768.20847 258.3
[M]+ 747.23325 253.4
[M]- 747.23435 253.4
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.