CID 507625

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

Structural Information

Molecular Formula
C35H50F4N4O7
SMILES
CC(C)COC(=O)N[C@H](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)C(C)(C)C
InChI
InChI=1S/C35H50F4N4O7/c1-19(2)18-50-34(49)42-29(35(3,4)5)32(46)43-17-22(20-9-7-6-8-10-20)15-27(43)31(45)41-26(16-28(38)39)30(44)40-12-11-23-24(36)13-21(33(47)48)14-25(23)37/h13-14,19-20,22,26-29H,6-12,15-18H2,1-5H3,(H,40,44)(H,41,45)(H,42,49)(H,47,48)/t22-,26+,27+,29-/m1/s1
InChIKey
ZBIUKJJXLSUNRZ-MEIPAHJSSA-N
Compound name
4-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-3,3-dimethyl-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

0
References

0
Patents

714.3616 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.36888 262.1
[M+Na]+ 737.35082 255.7
[M-H]- 713.35432 261.0
[M+NH4]+ 732.39542 258.1
[M+K]+ 753.32476 255.9
[M+H-H2O]+ 697.35886 251.0
[M+HCOO]- 759.35980 245.1
[M+CH3COO]- 773.37545 288.8
[M+Na-2H]- 735.33627 246.0
[M]+ 714.36105 254.5
[M]- 714.36215 254.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.