CID 3008522

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

Structural Information

Molecular Formula
C31H41F4N3O6
SMILES
C1CCC(CC1)[C@@H](C(=O)N2C[C@@H](C[C@@H]2C(=O)N[C@@H](CC(F)F)C(=O)NCCC3=C(C=C(C=C3F)C(=O)O)F)C4CCCC4)O
InChI
InChI=1S/C31H41F4N3O6/c32-22-12-19(31(43)44)13-23(33)21(22)10-11-36-28(40)24(15-26(34)35)37-29(41)25-14-20(17-6-4-5-7-17)16-38(25)30(42)27(39)18-8-2-1-3-9-18/h12-13,17-18,20,24-27,39H,1-11,14-16H2,(H,36,40)(H,37,41)(H,43,44)/t20-,24+,25-,27+/m1/s1
InChIKey
HNTAVNAVWPITGA-TVZVLCPFSA-N
Compound name
4-[2-[[(2S)-2-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-hydroxyacetyl]-4-cyclopentylpyrrolidine-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

627.29315 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.30043 242.1
[M+Na]+ 650.28237 236.3
[M-H]- 626.28587 243.2
[M+NH4]+ 645.32697 242.0
[M+K]+ 666.25631 233.6
[M+H-H2O]+ 610.29041 230.8
[M+HCOO]- 672.29135 243.5
[M+CH3COO]- 686.30700 265.7
[M+Na-2H]- 648.26782 224.2
[M]+ 627.29260 229.0
[M]- 627.29370 229.0
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.