CID 5480319

173091-97-9

Structural Information

Molecular Formula
C47H58N4O7
SMILES
CC(C)C[C@@]1(C(=O)C(=CN1)[C@@H](CC2=CC=CC=C2)C(=O)NC(C)(C)C)C3=CN[C@@](C3=O)(CC4=CC=CC=C4)C[C@@H]([C@H](CC5=CC=CC=C5)NC(=O)O[C@H]6CCOC6)O
InChI
InChI=1S/C47H58N4O7/c1-31(2)25-47(41(53)37(28-49-47)36(43(55)51-45(3,4)5)23-32-15-9-6-10-16-32)38-29-48-46(42(38)54,26-34-19-13-8-14-20-34)27-40(52)39(24-33-17-11-7-12-18-33)50-44(56)58-35-21-22-57-30-35/h6-20,28-29,31,35-36,39-40,48-49,52H,21-27,30H2,1-5H3,(H,50,56)(H,51,55)/t35-,36+,39-,40-,46-,47-/m0/s1
InChIKey
CQYRFIYZAKSRRG-UPMBQMLSSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(2S)-4-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-3-oxo-1H-pyrrol-2-yl]-3-oxo-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

790.43054 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.43782 271.4
[M+Na]+ 813.41976 263.4
[M-H]- 789.42326 282.8
[M+NH4]+ 808.46436 266.4
[M+K]+ 829.39370 263.6
[M+H-H2O]+ 773.42780 263.3
[M+HCOO]- 835.42874 275.2
[M+CH3COO]- 849.44439 289.2
[M+Na-2H]- 811.40521 273.3
[M]+ 790.42999 289.7
[M]- 790.43109 289.7
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.