CID 454789

(2s)-n-[(1s,2r)-1-benzyl-2,3-dihydroxy-4-[(2s)-2-(trifluoromethyl)pyrrolidin-1-yl]butyl]-2-[[(2s)-2-(tert-butylsulfonylmethyl)-3-(1-naphthyl)propanoyl]amino]-3-methyl-butanamide

Structural Information

Molecular Formula
C39H52F3N3O6S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C(CN2CCC[C@H]2C(F)(F)F)O)O)NC(=O)[C@H](CC3=CC=CC4=CC=CC=C43)CS(=O)(=O)C(C)(C)C
InChI
InChI=1S/C39H52F3N3O6S/c1-25(2)34(44-36(48)29(24-52(50,51)38(3,4)5)22-28-17-11-16-27-15-9-10-18-30(27)28)37(49)43-31(21-26-13-7-6-8-14-26)35(47)32(46)23-45-20-12-19-33(45)39(40,41)42/h6-11,13-18,25,29,31-35,46-47H,12,19-24H2,1-5H3,(H,43,49)(H,44,48)/t29-,31+,32?,33+,34+,35-/m1/s1
InChIKey
DGHUPJCPSIOLLW-LNSGJMLCSA-N
Compound name
(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R)-3,4-dihydroxy-1-phenyl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pentan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

747.3529 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.36018 263.0
[M+Na]+ 770.34212 255.7
[M-H]- 746.34562 261.8
[M+NH4]+ 765.38672 257.6
[M+K]+ 786.31606 254.5
[M+H-H2O]+ 730.35016 253.4
[M+HCOO]- 792.35110 257.3
[M+CH3COO]- 806.36675 284.5
[M+Na-2H]- 768.32757 257.2
[M]+ 747.35235 260.0
[M]- 747.35345 260.0
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.