CID 507674

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

Structural Information

Molecular Formula
C29H33F4N3O6
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)C3=CC=CC=C3)O
InChI
InChI=1S/C29H33F4N3O6/c1-15(2)25(37)28(40)36-14-18(16-6-4-3-5-7-16)12-23(36)27(39)35-22(13-24(32)33)26(38)34-9-8-19-20(30)10-17(29(41)42)11-21(19)31/h3-7,10-11,15,18,22-25,37H,8-9,12-14H2,1-2H3,(H,34,38)(H,35,39)(H,41,42)/t18-,22+,23?,25+/m1/s1
InChIKey
RQDDVCOFXCENQD-URVYHALTSA-N
Compound name
4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.2305 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.23778 236.2
[M+Na]+ 618.21972 235.1
[M-H]- 594.22322 235.8
[M+NH4]+ 613.26432 236.3
[M+K]+ 634.19366 232.5
[M+H-H2O]+ 578.22776 224.0
[M+HCOO]- 640.22870 242.3
[M+CH3COO]- 654.24435 262.8
[M+Na-2H]- 616.20517 221.9
[M]+ 595.22995 230.1
[M]- 595.23105 230.1
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.