CID 3008523

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

Structural Information

Molecular Formula
C28H35F4N3O6
SMILES
C1CCC(C1)[C@@H]2C[C@@H](N(C2)C(=O)C(C3CC3)O)C(=O)N[C@@H](CC(F)F)C(=O)NCCC4=C(C=C(C=C4F)C(=O)O)F
InChI
InChI=1S/C28H35F4N3O6/c29-19-9-16(28(40)41)10-20(30)18(19)7-8-33-25(37)21(12-23(31)32)34-26(38)22-11-17(14-3-1-2-4-14)13-35(22)27(39)24(36)15-5-6-15/h9-10,14-15,17,21-24,36H,1-8,11-13H2,(H,33,37)(H,34,38)(H,40,41)/t17-,21+,22-,24?/m1/s1
InChIKey
GODHUVXHAVCIGU-DIYAQFNVSA-N
Compound name
4-[2-[[(2S)-2-[[(2R,4S)-4-cyclopentyl-1-(2-cyclopropyl-2-hydroxyacetyl)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

585.2462 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.25348 212.0
[M+Na]+ 608.23542 211.3
[M-H]- 584.23892 214.9
[M+NH4]+ 603.28002 210.4
[M+K]+ 624.20936 206.1
[M+H-H2O]+ 568.24346 203.3
[M+HCOO]- 630.24440 218.5
[M+CH3COO]- 644.26005 258.0
[M+Na-2H]- 606.22087 198.5
[M]+ 585.24565 206.6
[M]- 585.24675 206.6
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.