CID 507618

4-[2-[[(2s)-2-[[(2s,4s)-4-cyclohexyl-1-[(2s)-2-(isobutoxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluoro-butanoyl]amino]ethyl]-3,5-difluoro-benzoic acid

Structural Information

Molecular Formula
C34H48F4N4O7
SMILES
CC(C)COC(=O)N[C@@H](C(C)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)C3CCCCC3
InChI
InChI=1S/C34H48F4N4O7/c1-18(2)17-49-34(48)41-29(19(3)4)32(45)42-16-22(20-8-6-5-7-9-20)14-27(42)31(44)40-26(15-28(37)38)30(43)39-11-10-23-24(35)12-21(33(46)47)13-25(23)36/h12-13,18-20,22,26-29H,5-11,14-17H2,1-4H3,(H,39,43)(H,40,44)(H,41,48)(H,46,47)/t22-,26+,27+,29+/m1/s1
InChIKey
UCOUPAPCCRXGDZ-NLALRGLNSA-N
Compound name
4-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]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

700.3459 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.35318 260.6
[M+Na]+ 723.33512 254.0
[M-H]- 699.33862 259.4
[M+NH4]+ 718.37972 259.9
[M+K]+ 739.30906 254.1
[M+H-H2O]+ 683.34316 248.8
[M+HCOO]- 745.34410 244.0
[M+CH3COO]- 759.35975 287.2
[M+Na-2H]- 721.32057 241.9
[M]+ 700.34535 252.7
[M]- 700.34645 252.7
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.