CID 507691

4-[2-[[(2s)-2-[[(4r)-4-(cyclohexoxy)-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
C29H39F4N3O7
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)OC3CCCCC3)O
InChI
InChI=1S/C29H39F4N3O7/c1-15(2)25(37)28(40)36-14-18(43-17-6-4-3-5-7-17)12-23(36)27(39)35-22(13-24(32)33)26(38)34-9-8-19-20(30)10-16(29(41)42)11-21(19)31/h10-11,15,17-18,22-25,37H,3-9,12-14H2,1-2H3,(H,34,38)(H,35,39)(H,41,42)/t18-,22+,23?,25+/m1/s1
InChIKey
OFAOMLKVABQNBU-URVYHALTSA-N
Compound name
4-[2-[[(2S)-2-[[(4R)-4-cyclohexyloxy-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

1
References

0
Patents

617.2724 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.27968 239.6
[M+Na]+ 640.26162 235.5
[M-H]- 616.26512 237.7
[M+NH4]+ 635.30622 238.5
[M+K]+ 656.23556 234.3
[M+H-H2O]+ 600.26966 227.9
[M+HCOO]- 662.27060 241.6
[M+CH3COO]- 676.28625 266.5
[M+Na-2H]- 638.24707 223.3
[M]+ 617.27185 230.7
[M]- 617.27295 230.7
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.