CID 135434941

Isobutyl n-[(1s)-1-[(2s,4s)-2-[[(1s)-3,3-difluoro-1-[2-[4-(5-oxo-4h-1,2,4-oxadiazol-3-yl)phenyl]ethylcarbamoyl]propyl]carbamoyl]-4-phenyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C35H44F2N6O7
SMILES
CC(C)COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCC2=CC=C(C=C2)C3=NOC(=O)N3)C4=CC=CC=C4
InChI
InChI=1S/C35H44F2N6O7/c1-20(2)19-49-34(47)40-29(21(3)4)33(46)43-18-25(23-8-6-5-7-9-23)16-27(43)32(45)39-26(17-28(36)37)31(44)38-15-14-22-10-12-24(13-11-22)30-41-35(48)50-42-30/h5-13,20-21,25-29H,14-19H2,1-4H3,(H,38,44)(H,39,45)(H,40,47)(H,41,42,48)/t25-,26+,27+,29+/m1/s1
InChIKey
IUIOLHXWVYRSJO-COROXYKFSA-N
Compound name
2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethylamino]butan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

698.324 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.33128 258.5
[M+Na]+ 721.31322 253.2
[M-H]- 697.31672 263.9
[M+NH4]+ 716.35782 251.9
[M+K]+ 737.28716 253.6
[M+H-H2O]+ 681.32126 246.3
[M+HCOO]- 743.32220 265.4
[M+CH3COO]- 757.33785 282.9
[M+Na-2H]- 719.29867 273.8
[M]+ 698.32345 257.4
[M]- 698.32455 257.4
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.