CID 471544

Tert-butyl (2s)-1-(3-{(2s)-3-phenyl-2-[(phenylmethoxy)carbonylamino]propanoylamino}(2s,3s)-2-hydroxy-4-phenylbutanoyl)pyrrolidine-2-carboxylate

Structural Information

Molecular Formula
C36H43N3O7
SMILES
CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C36H43N3O7/c1-36(2,3)46-34(43)30-20-13-21-39(30)33(42)31(40)28(22-25-14-7-4-8-15-25)37-32(41)29(23-26-16-9-5-10-17-26)38-35(44)45-24-27-18-11-6-12-19-27/h4-12,14-19,28-31,40H,13,20-24H2,1-3H3,(H,37,41)(H,38,44)/t28-,29-,30-,31-/m0/s1
InChIKey
OBJMRFIWEVILFZ-ORYMTKCHSA-N
Compound name
tert-butyl (2S)-1-[(2S,3S)-2-hydroxy-4-phenyl-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

629.3101 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.31738 246.3
[M+Na]+ 652.29932 239.7
[M-H]- 628.30282 253.6
[M+NH4]+ 647.34392 244.1
[M+K]+ 668.27326 239.3
[M+H-H2O]+ 612.30736 235.1
[M+HCOO]- 674.30830 256.3
[M+CH3COO]- 688.32395 264.8
[M+Na-2H]- 650.28477 239.6
[M]+ 629.30955 245.0
[M]- 629.31065 245.0
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.