CID 6478661

Chembl364325

Structural Information

Molecular Formula
C36H45F3N4O7
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=C(C(=CC=C2)/C=C/C(=O)O)F)C3=CC=CC=C3
InChI
InChI=1S/C36H45F3N4O7/c1-21(2)20-50-36(49)42-32(22(3)4)35(48)43-19-26(23-9-6-5-7-10-23)17-28(43)34(47)41-27(18-29(37)38)33(46)40-16-15-25-12-8-11-24(31(25)39)13-14-30(44)45/h5-14,21-22,26-29,32H,15-20H2,1-4H3,(H,40,46)(H,41,47)(H,42,49)(H,44,45)/b14-13+/t26-,27+,28+,32+/m1/s1
InChIKey
NUTHSVHYGJKNQX-XIDANFAKSA-N
Compound name
(E)-3-[3-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-2-fluorophenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

702.32404 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.33132 264.7
[M+Na]+ 725.31326 258.9
[M-H]- 701.31676 265.5
[M+NH4]+ 720.35786 260.3
[M+K]+ 741.28720 258.1
[M+H-H2O]+ 685.32130 252.4
[M+HCOO]- 747.32224 270.7
[M+CH3COO]- 761.33789 286.2
[M+Na-2H]- 723.29871 248.4
[M]+ 702.32349 261.3
[M]- 702.32459 261.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.