CID 3008518

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

Structural Information

Molecular Formula
C30H39F4N3O6
SMILES
C1CCC(C1)[C@@H]2C[C@@H](N(C2)C(=O)[C@@H](C3CCCC3)O)C(=O)N[C@@H](CC(F)F)C(=O)NCCC4=C(C=C(C=C4F)C(=O)O)F
InChI
InChI=1S/C30H39F4N3O6/c31-21-11-18(30(42)43)12-22(32)20(21)9-10-35-27(39)23(14-25(33)34)36-28(40)24-13-19(16-5-1-2-6-16)15-37(24)29(41)26(38)17-7-3-4-8-17/h11-12,16-17,19,23-26,38H,1-10,13-15H2,(H,35,39)(H,36,40)(H,42,43)/t19-,23+,24-,26-/m1/s1
InChIKey
IANOETZFUHLMJW-LRZQZFAJSA-N
Compound name
4-[2-[[(2S)-2-[[(2R,4S)-4-cyclopentyl-1-[(2R)-2-cyclopentyl-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

613.2775 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.28478 238.2
[M+Na]+ 636.26672 233.3
[M-H]- 612.27022 240.7
[M+NH4]+ 631.31132 240.7
[M+K]+ 652.24066 231.1
[M+H-H2O]+ 596.27476 228.3
[M+HCOO]- 658.27570 242.4
[M+CH3COO]- 672.29135 261.8
[M+Na-2H]- 634.25217 219.8
[M]+ 613.27695 227.1
[M]- 613.27805 227.1
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.