CID 507683

4-[2-[[(2s)-2-[[(4r)-4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methoxy]-1-[(2s)-2-hydroxy-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluoro-butanoyl]amino]ethyl]-3,5-difluoro-benzoic acid

Structural Information

Molecular Formula
C30H39F4N5O8
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](CC1C(=O)N[C@@H](CC(F)F)C(=O)NCCC2=C(C=C(C=C2F)C(=O)O)F)OCC3=NOC(=N3)C(C)(C)C)O
InChI
InChI=1S/C30H39F4N5O8/c1-14(2)24(40)27(43)39-12-16(46-13-23-37-29(47-38-23)30(3,4)5)10-21(39)26(42)36-20(11-22(33)34)25(41)35-7-6-17-18(31)8-15(28(44)45)9-19(17)32/h8-9,14,16,20-22,24,40H,6-7,10-13H2,1-5H3,(H,35,41)(H,36,42)(H,44,45)/t16-,20+,21?,24+/m1/s1
InChIKey
GCBNHWZPJRFQLU-LUPPVDNHSA-N
Compound name
4-[2-[[(2S)-2-[[(4R)-4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methoxy]-1-[(2S)-2-hydroxy-3-methylbutanoyl]pyrrolidine-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

673.2735 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.28078 249.2
[M+Na]+ 696.26272 247.7
[M-H]- 672.26622 248.8
[M+NH4]+ 691.30732 244.6
[M+K]+ 712.23666 248.6
[M+H-H2O]+ 656.27076 238.5
[M+HCOO]- 718.27170 251.6
[M+CH3COO]- 732.28735 276.0
[M+Na-2H]- 694.24817 266.4
[M]+ 673.27295 248.5
[M]- 673.27405 248.5
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.