CID 16728952

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

Structural Information

Molecular Formula
C35H50F4N4O7
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=CC(=C2F)C(=O)OC)F)C3CCCCC3
InChI
InChI=1S/C35H50F4N4O7/c1-19(2)18-50-35(48)42-30(20(3)4)33(46)43-17-22(21-9-7-6-8-10-21)15-27(43)32(45)41-26(16-28(37)38)31(44)40-14-13-23-25(36)12-11-24(29(23)39)34(47)49-5/h11-12,19-22,26-28,30H,6-10,13-18H2,1-5H3,(H,40,44)(H,41,45)(H,42,48)/t22-,26+,27+,30+/m1/s1
InChIKey
MHTSWNBUQFJGGT-HRVSXWIJSA-N
Compound name
methyl 3-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-2,4-difluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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 265.6
[M+Na]+ 737.35082 259.1
[M-H]- 713.35432 265.5
[M+NH4]+ 732.39542 267.7
[M+K]+ 753.32476 259.5
[M+H-H2O]+ 697.35886 253.4
[M+HCOO]- 759.35980 250.9
[M+CH3COO]- 773.37545 290.9
[M+Na-2H]- 735.33627 246.8
[M]+ 714.36105 259.7
[M]- 714.36215 259.7
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.