CID 504764

Z-phe-n(bzl)hse-met-nh-tbu

Structural Information

Molecular Formula
C37H48N4O6S
SMILES
CC(C)(C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCO)N(CC1=CC=CC=C1)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C37H48N4O6S/c1-37(2,3)40-33(43)30(21-23-48-4)38-34(44)32(20-22-42)41(25-28-16-10-6-11-17-28)35(45)31(24-27-14-8-5-9-15-27)39-36(46)47-26-29-18-12-7-13-19-29/h5-19,30-32,42H,20-26H2,1-4H3,(H,38,44)(H,39,46)(H,40,43)/t30-,31-,32-/m0/s1
InChIKey
MLXNMFRVMAIEBM-CPCREDONSA-N
Compound name
benzyl N-[(2S)-1-[benzyl-[(2S)-1-[[(2S)-1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

676.32947 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.33675 262.0
[M+Na]+ 699.31869 253.5
[M-H]- 675.32219 266.9
[M+NH4]+ 694.36329 258.1
[M+K]+ 715.29263 252.7
[M+H-H2O]+ 659.32673 249.9
[M+HCOO]- 721.32767 270.9
[M+CH3COO]- 735.34332 280.7
[M+Na-2H]- 697.30414 257.2
[M]+ 676.32892 265.1
[M]- 676.33002 265.1
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.