CID 489369

(4s)-n-benzyl-5-(4-benzyloxyphenyl)-4-[[(2s)-2-(benzylsulfonylamino)-3-methyl-butanoyl]amino]-2,2-difluoro-3-oxo-pentanamide

Structural Information

Molecular Formula
C37H39F2N3O6S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)C(C(=O)NCC3=CC=CC=C3)(F)F)NS(=O)(=O)CC4=CC=CC=C4
InChI
InChI=1S/C37H39F2N3O6S/c1-26(2)33(42-49(46,47)25-30-16-10-5-11-17-30)35(44)41-32(34(43)37(38,39)36(45)40-23-28-12-6-3-7-13-28)22-27-18-20-31(21-19-27)48-24-29-14-8-4-9-15-29/h3-21,26,32-33,42H,22-25H2,1-2H3,(H,40,45)(H,41,44)/t32-,33-/m0/s1
InChIKey
CYSYZCDFIUAADW-LQJZCPKCSA-N
Compound name
(4S)-N-benzyl-4-[[(2S)-2-(benzylsulfonylamino)-3-methylbutanoyl]amino]-2,2-difluoro-3-oxo-5-(4-phenylmethoxyphenyl)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

691.25275 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.26003 256.6
[M+Na]+ 714.24197 251.8
[M-H]- 690.24547 262.6
[M+NH4]+ 709.28657 251.8
[M+K]+ 730.21591 248.7
[M+H-H2O]+ 674.25001 242.5
[M+HCOO]- 736.25095 264.1
[M+CH3COO]- 750.26660 278.6
[M+Na-2H]- 712.22742 255.4
[M]+ 691.25220 256.4
[M]- 691.25330 256.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.