CID 471344

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

Structural Information

Molecular Formula
C36H48N4O8
SMILES
CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N3CCCCC3)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C36H48N4O8/c1-36(2,3)48-34(45)29-18-13-21-40(29)33(44)31(42)27(22-25-14-7-4-8-15-25)37-32(43)28(23-30(41)39-19-11-6-12-20-39)38-35(46)47-24-26-16-9-5-10-17-26/h4-5,7-10,14-17,27-29,31,42H,6,11-13,18-24H2,1-3H3,(H,37,43)(H,38,46)/t27-,28-,29-,31-/m0/s1
InChIKey
SZXJVTACZMNFQW-KECWCRPSSA-N
Compound name
tert-butyl (2S)-1-[(2S,3S)-2-hydroxy-3-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

664.3472 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.35448 247.2
[M+Na]+ 687.33642 237.6
[M-H]- 663.33992 252.2
[M+NH4]+ 682.38102 241.9
[M+K]+ 703.31036 238.8
[M+H-H2O]+ 647.34446 236.3
[M+HCOO]- 709.34540 251.4
[M+CH3COO]- 723.36105 270.6
[M+Na-2H]- 685.32187 238.5
[M]+ 664.34665 242.7
[M]- 664.34775 242.7
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.