CID 507620

4-[2-[[(2s)-2-[[(2s,4r)-4-benzyloxy-1-[(2s)-2-(isobutoxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-4,4,4-trifluoro-butanoyl]amino]ethyl]-3,5-difluoro-benzoic acid

Structural Information

Molecular Formula
C35H43F5N4O8
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)F)C(=O)NCCC2=C(C=C(C=C2F)C(=O)O)F)OCC3=CC=CC=C3
InChI
InChI=1S/C35H43F5N4O8/c1-19(2)17-52-34(50)43-29(20(3)4)32(47)44-16-23(51-18-21-8-6-5-7-9-21)14-28(44)31(46)42-27(15-35(38,39)40)30(45)41-11-10-24-25(36)12-22(33(48)49)13-26(24)37/h5-9,12-13,19-20,23,27-29H,10-11,14-18H2,1-4H3,(H,41,45)(H,42,46)(H,43,50)(H,48,49)/t23-,27+,28+,29+/m1/s1
InChIKey
JKQAFYNCTPSVTA-KERJZVRCSA-N
Compound name
3,5-difluoro-4-[2-[[(2S)-4,4,4-trifluoro-2-[[(2S,4R)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.3001 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.30738 265.7
[M+Na]+ 765.28932 261.4
[M-H]- 741.29282 264.6
[M+NH4]+ 760.33392 255.1
[M+K]+ 781.26326 261.8
[M+H-H2O]+ 725.29736 252.6
[M+HCOO]- 787.29830 240.5
[M+CH3COO]- 801.31395 291.5
[M+Na-2H]- 763.27477 251.7
[M]+ 742.29955 262.3
[M]- 742.30065 262.3
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.