CID 454791

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

Structural Information

Molecular Formula
C38H49F3N4O7S
SMILES
CC(C)(C)S(=O)(=O)C[C@@H](CC1=CC=CC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](C(CN4CCC[C@H]4C(F)(F)F)O)O
InChI
InChI=1S/C38H49F3N4O7S/c1-37(2,3)53(51,52)23-27(20-26-15-9-14-25-13-7-8-16-28(25)26)35(49)44-30(21-33(42)47)36(50)43-29(19-24-11-5-4-6-12-24)34(48)31(46)22-45-18-10-17-32(45)38(39,40)41/h4-9,11-16,27,29-32,34,46,48H,10,17-23H2,1-3H3,(H2,42,47)(H,43,50)(H,44,49)/t27-,29+,30+,31?,32+,34+/m1/s1
InChIKey
UBHBMBJKTCDTDR-ATBVWDHJSA-N
Compound name
(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3S)-3,4-dihydroxy-1-phenyl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pentan-2-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

762.3274 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.33468 261.1
[M+Na]+ 785.31662 253.0
[M-H]- 761.32012 259.5
[M+NH4]+ 780.36122 254.3
[M+K]+ 801.29056 252.9
[M+H-H2O]+ 745.32466 251.5
[M+HCOO]- 807.32560 256.5
[M+CH3COO]- 821.34125 288.5
[M+Na-2H]- 783.30207 281.0
[M]+ 762.32685 256.9
[M]- 762.32795 256.9
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.