CID 471539

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

Structural Information

Molecular Formula
C32H42N4O8
SMILES
CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C32H42N4O8/c1-32(2,3)44-30(41)25-15-10-18-36(25)29(40)27(38)24(19-21-11-6-4-7-12-21)34-28(39)23(16-17-26(33)37)35-31(42)43-20-22-13-8-5-9-14-22/h4-9,11-14,23-25,27,38H,10,15-20H2,1-3H3,(H2,33,37)(H,34,39)(H,35,42)/t23-,24-,25-,27-/m0/s1
InChIKey
ZEATXMKOBOSQPH-XLXZRNDBSA-N
Compound name
tert-butyl (2S)-1-[(2S,3S)-3-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.3003 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.30758 240.5
[M+Na]+ 633.28952 233.7
[M-H]- 609.29302 244.6
[M+NH4]+ 628.33412 239.0
[M+K]+ 649.26346 235.3
[M+H-H2O]+ 593.29756 230.5
[M+HCOO]- 655.29850 250.7
[M+CH3COO]- 669.31415 265.0
[M+Na-2H]- 631.27497 232.6
[M]+ 610.29975 239.2
[M]- 610.30085 239.2
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.