CID 507631

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

Structural Information

Molecular Formula
C36H50F4N4O7
SMILES
CC(C)[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)NC(=O)OCC4CCCC4
InChI
InChI=1S/C36H50F4N4O7/c1-20(2)31(43-36(50)51-19-21-8-6-7-9-21)34(47)44-18-24(22-10-4-3-5-11-22)16-29(44)33(46)42-28(17-30(39)40)32(45)41-13-12-25-26(37)14-23(35(48)49)15-27(25)38/h14-15,20-22,24,28-31H,3-13,16-19H2,1-2H3,(H,41,45)(H,42,46)(H,43,50)(H,48,49)/t24-,28+,29+,31+/m1/s1
InChIKey
OYAOBASLNAXXNV-IAYSKZJSSA-N
Compound name
4-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-2-(cyclopentylmethoxycarbonylamino)-3-methylbutanoyl]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

726.3616 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.36888 263.2
[M+Na]+ 749.35082 254.3
[M-H]- 725.35432 264.8
[M+NH4]+ 744.39542 259.2
[M+K]+ 765.32476 254.0
[M+H-H2O]+ 709.35886 251.8
[M+HCOO]- 771.35980 264.1
[M+CH3COO]- 785.37545 288.4
[M+Na-2H]- 747.33627 243.6
[M]+ 726.36105 252.4
[M]- 726.36215 252.4
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.