CID 462181

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

Structural Information

Molecular Formula
C35H44N4O6S
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)NC(=O)COC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C35H44N4O6S/c1-22(2)30(37-29(40)19-44-28-17-11-15-24-14-9-10-16-25(24)28)34(43)45-31(26(36)18-23-12-7-6-8-13-23)33(42)39-21-46-20-27(39)32(41)38-35(3,4)5/h6-17,22,26-27,30-31H,18-21,36H2,1-5H3,(H,37,40)(H,38,41)/t26-,27-,30-,31-/m0/s1
InChIKey
PHJKNVWLMCBLRY-FXZOGHEHSA-N
Compound name
[(2S,3S)-3-amino-1-[(4R)-4-(tert-butylcarbamoyl)-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

648.29816 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.30544 250.9
[M+Na]+ 671.28738 244.8
[M-H]- 647.29088 256.3
[M+NH4]+ 666.33198 250.2
[M+K]+ 687.26132 244.6
[M+H-H2O]+ 631.29542 241.9
[M+HCOO]- 693.29636 255.6
[M+CH3COO]- 707.31201 274.3
[M+Na-2H]- 669.27283 244.5
[M]+ 648.29761 252.2
[M]- 648.29871 252.2
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.