CID 488059

Carbamic acid, [(1s)-2-[[(1s,2r)-3-[2-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]-2-hydroxy-1-(phenylmethyl)propyl]amino]-2-oxo-1-[[(phenylmethyl)thio]methyl]ethyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C36H47N3O5S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CSCC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C36H47N3O5S/c1-35(2,3)39-32(41)28-20-14-13-19-27(28)22-31(40)29(21-25-15-9-7-10-16-25)37-33(42)30(38-34(43)44-36(4,5)6)24-45-23-26-17-11-8-12-18-26/h7-20,29-31,40H,21-24H2,1-6H3,(H,37,42)(H,38,43)(H,39,41)/t29-,30+,31+/m0/s1
InChIKey
XQXZVWIRHDHCJV-OJDZSJEKSA-N
Compound name
tert-butyl N-[(2S)-3-benzylsulfanyl-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

633.32367 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.33095 252.8
[M+Na]+ 656.31289 247.2
[M-H]- 632.31639 257.5
[M+NH4]+ 651.35749 251.3
[M+K]+ 672.28683 244.6
[M+H-H2O]+ 616.32093 242.0
[M+HCOO]- 678.32187 259.9
[M+CH3COO]- 692.33752 269.6
[M+Na-2H]- 654.29834 249.4
[M]+ 633.32312 255.1
[M]- 633.32422 255.1
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.