CID 6478659

Chembl183312

Structural Information

Molecular Formula
C36H46F2N4O7
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(=CC=C2)/C=C/C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C36H46F2N4O7/c1-22(2)21-49-36(48)41-32(23(3)4)35(47)42-20-27(26-11-6-5-7-12-26)18-29(42)34(46)40-28(19-30(37)38)33(45)39-16-15-25-10-8-9-24(17-25)13-14-31(43)44/h5-14,17,22-23,27-30,32H,15-16,18-21H2,1-4H3,(H,39,45)(H,40,46)(H,41,48)(H,43,44)/b14-13+/t27-,28+,29+,32+/m1/s1
InChIKey
UTNHIIDYCHSNAE-QMIYQXLJSA-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]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

684.33344 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.34072 261.9
[M+Na]+ 707.32266 255.1
[M-H]- 683.32616 263.7
[M+NH4]+ 702.36726 258.0
[M+K]+ 723.29660 254.7
[M+H-H2O]+ 667.33070 250.1
[M+HCOO]- 729.33164 269.0
[M+CH3COO]- 743.34729 282.4
[M+Na-2H]- 705.30811 246.7
[M]+ 684.33289 259.1
[M]- 684.33399 259.1
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.