CID 5480318

173091-96-8

Structural Information

Molecular Formula
C47H60N4O6
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)OC(C)(C)C)O
InChI
InChI=1S/C47H60N4O6/c1-31(2)26-47(40(53)36(29-49-47)35(42(55)51-44(3,4)5)24-32-18-12-9-13-19-32)37-30-48-46(41(37)54,27-34-22-16-11-17-23-34)28-39(52)38(25-33-20-14-10-15-21-33)50-43(56)57-45(6,7)8/h9-23,29-31,35,38-39,48-49,52H,24-28H2,1-8H3,(H,50,56)(H,51,55)/t35-,38+,39+,46+,47+/m1/s1
InChIKey
KGZKIRZIJFSCNJ-XSKDOPQLSA-N
Compound name
tert-butyl 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

776.4513 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.45858 275.6
[M+Na]+ 799.44052 269.1
[M-H]- 775.44402 283.2
[M+NH4]+ 794.48512 271.4
[M+K]+ 815.41446 267.7
[M+H-H2O]+ 759.44856 267.0
[M+HCOO]- 821.44950 279.2
[M+CH3COO]- 835.46515 289.6
[M+Na-2H]- 797.42597 268.5
[M]+ 776.45075 274.5
[M]- 776.45185 274.5
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.