CID 507619

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

Structural Information

Molecular Formula
C34H47F5N4O7
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)F)C(=O)NCCC2=C(C=C(C=C2F)C(=O)O)F)C3CCCCC3
InChI
InChI=1S/C34H47F5N4O7/c1-18(2)17-50-33(49)42-28(19(3)4)31(46)43-16-22(20-8-6-5-7-9-20)14-27(43)30(45)41-26(15-34(37,38)39)29(44)40-11-10-23-24(35)12-21(32(47)48)13-25(23)36/h12-13,18-20,22,26-28H,5-11,14-17H2,1-4H3,(H,40,44)(H,41,45)(H,42,49)(H,47,48)/t22-,26+,27+,28+/m1/s1
InChIKey
ASSIGMONZSDNIB-DRBLOIPVSA-N
Compound name
4-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4,4,4-trifluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

718.3365 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.34378 260.8
[M+Na]+ 741.32572 254.9
[M-H]- 717.32922 258.5
[M+NH4]+ 736.37032 256.5
[M+K]+ 757.29966 254.8
[M+H-H2O]+ 701.33376 248.8
[M+HCOO]- 763.33470 243.7
[M+CH3COO]- 777.35035 288.3
[M+Na-2H]- 739.31117 244.5
[M]+ 718.33595 251.7
[M]- 718.33705 251.7
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.