CID 3008521

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

Structural Information

Molecular Formula
C30H41F4N3O6
SMILES
CCC(CC)C(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/C30H41F4N3O6/c1-3-16(4-2)26(38)29(41)37-15-19(17-7-5-6-8-17)13-24(37)28(40)36-23(14-25(33)34)27(39)35-10-9-20-21(31)11-18(30(42)43)12-22(20)32/h11-12,16-17,19,23-26,38H,3-10,13-15H2,1-2H3,(H,35,39)(H,36,40)(H,42,43)/t19-,23+,24-,26?/m1/s1
InChIKey
VGQYQTDFDTXXAP-UFDUKAIMSA-N
Compound name
4-[2-[[(2S)-2-[[(2R,4S)-4-cyclopentyl-1-(3-ethyl-2-hydroxypentanoyl)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

615.29315 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.30043 242.9
[M+Na]+ 638.28237 239.2
[M-H]- 614.28587 241.9
[M+NH4]+ 633.32697 244.1
[M+K]+ 654.25631 236.9
[M+H-H2O]+ 598.29041 232.2
[M+HCOO]- 660.29135 246.7
[M+CH3COO]- 674.30700 265.8
[M+Na-2H]- 636.26782 224.8
[M]+ 615.29260 235.1
[M]- 615.29370 235.1
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.