CID 507654

Chembl362406

Structural Information

Molecular Formula
C35H50F4N4O8
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(=C2F)OCC(=O)O)F)C3CCCCC3
InChI
InChI=1S/C35H50F4N4O8/c1-19(2)17-51-35(49)42-31(20(3)4)34(48)43-16-22(21-8-6-5-7-9-21)14-26(43)33(47)41-25(15-28(37)38)32(46)40-13-12-23-24(36)10-11-27(30(23)39)50-18-29(44)45/h10-11,19-22,25-26,28,31H,5-9,12-18H2,1-4H3,(H,40,46)(H,41,47)(H,42,49)(H,44,45)/t22-,25+,26+,31+/m1/s1
InChIKey
PLUSLPDTPSRLBI-SFBXWBMZSA-N
Compound name
2-[3-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-2,4-difluorophenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

730.3565 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.36378 265.7
[M+Na]+ 753.34572 258.3
[M-H]- 729.34922 264.2
[M+NH4]+ 748.39032 266.3
[M+K]+ 769.31966 259.3
[M+H-H2O]+ 713.35376 253.7
[M+HCOO]- 775.35470 249.2
[M+CH3COO]- 789.37035 291.8
[M+Na-2H]- 751.33117 247.1
[M]+ 730.35595 259.5
[M]- 730.35705 259.5
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.