CID 467017

[(1s,2s)-2-amino-1-[(4r)-4-(tert-butylcarbamoyl)-5,5-dimethyl-thiazolidine-3-carbonyl]-3-phenyl-propyl] (2s)-3-methyl-2-[[2-(1-naphthyloxy)acetyl]amino]butanoate

Structural Information

Molecular Formula
C37H48N4O6S
SMILES
CC(C)[C@@H](C(=O)O[C@@H]([C@H](CC1=CC=CC=C1)N)C(=O)N2CSC([C@H]2C(=O)NC(C)(C)C)(C)C)NC(=O)COC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C37H48N4O6S/c1-23(2)30(39-29(42)21-46-28-19-13-17-25-16-11-12-18-26(25)28)35(45)47-31(27(38)20-24-14-9-8-10-15-24)34(44)41-22-48-37(6,7)32(41)33(43)40-36(3,4)5/h8-19,23,27,30-32H,20-22,38H2,1-7H3,(H,39,42)(H,40,43)/t27-,30-,31-,32+/m0/s1
InChIKey
ORVBRFZOQLQXNG-AIGPYBJDSA-N
Compound name
[(2S,3S)-3-amino-1-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxo-4-phenylbutan-2-yl] (2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

676.32947 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.33675 258.5
[M+Na]+ 699.31869 253.3
[M-H]- 675.32219 263.8
[M+NH4]+ 694.36329 258.9
[M+K]+ 715.29263 253.5
[M+H-H2O]+ 659.32673 250.4
[M+HCOO]- 721.32767 262.3
[M+CH3COO]- 735.34332 280.5
[M+Na-2H]- 697.30414 252.4
[M]+ 676.32892 261.4
[M]- 676.33002 261.4
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.