CID 507608

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

Structural Information

Molecular Formula
C34H44F2N8O5
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=NNN=N3)C4=CC=CC=C4
InChI
InChI=1S/C34H44F2N8O5/c1-20(2)19-49-34(48)39-29(21(3)4)33(47)44-18-25(23-8-6-5-7-9-23)16-27(44)32(46)38-26(17-28(35)36)31(45)37-15-14-22-10-12-24(13-11-22)30-40-42-43-41-30/h5-13,20-21,25-29H,14-19H2,1-4H3,(H,37,45)(H,38,46)(H,39,48)(H,40,41,42,43)/t25-,26+,27+,29+/m1/s1
InChIKey
OKLLTHMLEJNVKF-COROXYKFSA-N
Compound name
2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-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

682.3403 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.34758 247.8
[M+Na]+ 705.32952 242.2
[M-H]- 681.33302 250.7
[M+NH4]+ 700.37412 240.8
[M+K]+ 721.30346 240.5
[M+H-H2O]+ 665.33756 234.5
[M+HCOO]- 727.33850 253.4
[M+CH3COO]- 741.35415 278.7
[M+Na-2H]- 703.31497 236.9
[M]+ 682.33975 244.7
[M]- 682.34085 244.7
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.