CID 507672

4-[2-[[(2s)-2-[[(4s)-1-[3-[2-(carboxymethyl)phenyl]-2-oxo-propanoyl]-4-phenyl-pyrrolidine-2-carbonyl]amino]-4,4-difluoro-butanoyl]amino]ethyl]-3,5-difluoro-benzoic acid

Structural Information

Molecular Formula
C35H33F4N3O8
SMILES
C1[C@H](CN(C1C(=O)N[C@@H](CC(F)F)C(=O)NCCC2=C(C=C(C=C2F)C(=O)O)F)C(=O)C(=O)CC3=CC=CC=C3CC(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C35H33F4N3O8/c36-25-12-22(35(49)50)13-26(37)24(25)10-11-40-32(46)27(17-30(38)39)41-33(47)28-14-23(19-6-2-1-3-7-19)18-42(28)34(48)29(43)15-20-8-4-5-9-21(20)16-31(44)45/h1-9,12-13,23,27-28,30H,10-11,14-18H2,(H,40,46)(H,41,47)(H,44,45)(H,49,50)/t23-,27+,28?/m1/s1
InChIKey
MYUNXBJALNEAKZ-OYHIBXGMSA-N
Compound name
4-[2-[[(2S)-2-[[(4S)-1-[3-[2-(carboxymethyl)phenyl]-2-oxopropanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

699.2204 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.22768 255.7
[M+Na]+ 722.20962 253.1
[M-H]- 698.21312 258.0
[M+NH4]+ 717.25422 250.4
[M+K]+ 738.18356 250.8
[M+H-H2O]+ 682.21766 241.9
[M+HCOO]- 744.21860 261.4
[M+CH3COO]- 758.23425 280.5
[M+Na-2H]- 720.19507 241.5
[M]+ 699.21985 250.9
[M]- 699.22095 250.9
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.