CID 461601

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

Structural Information

Molecular Formula
C34H42N4O6S2
SMILES
CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)N)OC(=O)[C@H](CSC)NC(=O)COC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C34H42N4O6S2/c1-34(2,3)37-31(40)27-20-46-21-38(27)32(41)30(25(35)17-22-11-6-5-7-12-22)44-33(42)26(19-45-4)36-29(39)18-43-28-16-10-14-23-13-8-9-15-24(23)28/h5-16,25-27,30H,17-21,35H2,1-4H3,(H,36,39)(H,37,40)/t25-,26-,27-,30-/m0/s1
InChIKey
QGMUXGAIOSLSCB-YRUYCOJQSA-N
Compound name
[(2S,3S)-3-amino-1-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-1-oxo-4-phenylbutan-2-yl] (2R)-3-methylsulfanyl-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

666.2546 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.26188 250.8
[M+Na]+ 689.24382 245.2
[M-H]- 665.24732 255.2
[M+NH4]+ 684.28842 249.8
[M+K]+ 705.21776 243.1
[M+H-H2O]+ 649.25186 242.4
[M+HCOO]- 711.25280 251.7
[M+CH3COO]- 725.26845 273.2
[M+Na-2H]- 687.22927 247.3
[M]+ 666.25405 253.5
[M]- 666.25515 253.5
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.