CID 507632

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

Structural Information

Molecular Formula
C36H52F4N4O7
SMILES
CCC(CC)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/C36H52F4N4O7/c1-5-21(6-2)19-51-36(50)43-31(20(3)4)34(47)44-18-24(22-10-8-7-9-11-22)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,5-13,16-19H2,1-4H3,(H,41,45)(H,42,46)(H,43,50)(H,48,49)/t24-,28+,29+,31+/m1/s1
InChIKey
OIXVJPJXTPXOLS-IAYSKZJSSA-N
Compound name
4-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-2-(2-ethylbutoxycarbonylamino)-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

728.3772 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.38448 268.7
[M+Na]+ 751.36642 261.2
[M-H]- 727.36992 267.0
[M+NH4]+ 746.41102 266.4
[M+K]+ 767.34036 261.0
[M+H-H2O]+ 711.37446 256.6
[M+HCOO]- 773.37540 249.7
[M+CH3COO]- 787.39105 292.4
[M+Na-2H]- 749.35187 249.1
[M]+ 728.37665 261.4
[M]- 728.37775 261.4
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.