CID 507658

Chembl362404

Structural Information

Molecular Formula
C41H50F2N4O8
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)OC(C3=CC=CC=C3)C(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C41H50F2N4O8/c1-25(2)24-54-41(53)46-35(26(3)4)39(50)47-23-30(28-13-7-5-8-14-28)21-33(47)38(49)45-32(22-34(42)43)37(48)44-19-18-27-12-11-17-31(20-27)55-36(40(51)52)29-15-9-6-10-16-29/h5-17,20,25-26,30,32-36H,18-19,21-24H2,1-4H3,(H,44,48)(H,45,49)(H,46,53)(H,51,52)/t30-,32+,33+,35+,36?/m1/s1
InChIKey
GSVABYIDKWHKNL-XFHHEYOWSA-N
Compound name
2-[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]phenoxy]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

764.3597 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.36698 273.3
[M+Na]+ 787.34892 263.8
[M-H]- 763.35242 277.5
[M+NH4]+ 782.39352 265.1
[M+K]+ 803.32286 265.6
[M+H-H2O]+ 747.35696 260.5
[M+HCOO]- 809.35790 278.7
[M+CH3COO]- 823.37355 295.9
[M+Na-2H]- 785.33437 296.5
[M]+ 764.35915 271.2
[M]- 764.36025 271.2
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.