CID 3008520

4-[2-(2-{[4-cyclopentyl-1-(2-hydroxy-3,3-dimethyl-butyryl)-pyrrolidine-2-carbonyl]-amino}-4,4-difluoro-butyrylamino)-ethyl]-3,5-difluoro-benzoic acid

Structural Information

Molecular Formula
C29H39F4N3O6
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCC2=C(C=C(C=C2F)C(=O)O)F)C3CCCC3)O
InChI
InChI=1S/C29H39F4N3O6/c1-29(2,3)24(37)27(40)36-14-17(15-6-4-5-7-15)12-22(36)26(39)35-21(13-23(32)33)25(38)34-9-8-18-19(30)10-16(28(41)42)11-20(18)31/h10-11,15,17,21-24,37H,4-9,12-14H2,1-3H3,(H,34,38)(H,35,39)(H,41,42)/t17-,21+,22-,24-/m1/s1
InChIKey
SDZCYFWTSHGSAQ-KYFNRZMMSA-N
Compound name
4-[2-[[(2S)-2-[[(2R,4S)-4-cyclopentyl-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]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

601.2775 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.28478 236.8
[M+Na]+ 624.26672 234.2
[M-H]- 600.27022 236.3
[M+NH4]+ 619.31132 238.8
[M+K]+ 640.24066 232.3
[M+H-H2O]+ 584.27476 227.0
[M+HCOO]- 646.27570 240.5
[M+CH3COO]- 660.29135 262.0
[M+Na-2H]- 622.25217 222.0
[M]+ 601.27695 228.7
[M]- 601.27805 228.7
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.