CID 507685

4-[2-[[(2s)-4,4-difluoro-2-[[(4r)-1-[(2s)-2-hydroxy-3-methyl-butanoyl]-4-[(4-phenylphenyl)methoxy]pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluoro-benzoic acid

Structural Information

Molecular Formula
C36H39F4N3O7
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](CC1C(=O)N[C@@H](CC(F)F)C(=O)NCCC2=C(C=C(C=C2F)C(=O)O)F)OCC3=CC=C(C=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C36H39F4N3O7/c1-20(2)32(44)35(47)43-18-25(50-19-21-8-10-23(11-9-21)22-6-4-3-5-7-22)16-30(43)34(46)42-29(17-31(39)40)33(45)41-13-12-26-27(37)14-24(36(48)49)15-28(26)38/h3-11,14-15,20,25,29-32,44H,12-13,16-19H2,1-2H3,(H,41,45)(H,42,46)(H,48,49)/t25-,29+,30?,32+/m1/s1
InChIKey
VIFHIWDGSSNVJU-OXALLMNESA-N
Compound name
4-[2-[[(2S)-4,4-difluoro-2-[[(4R)-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-[(4-phenylphenyl)methoxy]pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

701.2724 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.27968 260.2
[M+Na]+ 724.26162 257.1
[M-H]- 700.26512 262.3
[M+NH4]+ 719.30622 255.2
[M+K]+ 740.23556 254.7
[M+H-H2O]+ 684.26966 246.3
[M+HCOO]- 746.27060 265.0
[M+CH3COO]- 760.28625 281.9
[M+Na-2H]- 722.24707 245.1
[M]+ 701.27185 255.7
[M]- 701.27295 255.7
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.