CID 507640

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

Structural Information

Molecular Formula
C34H48F4N4O7S
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=C(C=C2F)C(=O)O)F)SC3CCCCC3
InChI
InChI=1S/C34H48F4N4O7S/c1-18(2)17-49-34(48)41-29(19(3)4)32(45)42-16-22(50-21-8-6-5-7-9-21)14-27(42)31(44)40-26(15-28(37)38)30(43)39-11-10-23-24(35)12-20(33(46)47)13-25(23)36/h12-13,18-19,21-22,26-29H,5-11,14-17H2,1-4H3,(H,39,43)(H,40,44)(H,41,48)(H,46,47)/t22-,26+,27+,29+/m1/s1
InChIKey
CWTXMTXQIDJDBU-NLALRGLNSA-N
Compound name
4-[2-[[(2S)-2-[[(2S,4R)-4-cyclohexylsulfanyl-1-[(2S)-3-methyl-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

732.318 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.32528 263.8
[M+Na]+ 755.30722 256.1
[M-H]- 731.31072 261.6
[M+NH4]+ 750.35182 258.8
[M+K]+ 771.28116 255.5
[M+H-H2O]+ 715.31526 252.6
[M+HCOO]- 777.31620 260.1
[M+CH3COO]- 791.33185 289.7
[M+Na-2H]- 753.29267 246.3
[M]+ 732.31745 258.7
[M]- 732.31855 258.7
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.